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74874-09-2

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Basic Information
CAS No.: 74874-09-2
Name: 2-PIPERIDINECARBOXYLIC ACID, 1-[5-[IMINO(NITROAMINO)METHYL]AMINO]-2-[[(3-METHYL-8-QUINOLINYL)SULFONYL]AMINO]-1-OXOPENTYL]-4-METHYL-,ETHYL ESTER,[2R-[1(S*), 2ALPHA, 4BETA]]-
Molecular Structure:
Molecular Structure of 74874-09-2 (2-PIPERIDINECARBOXYLIC ACID, 1-[5-[IMINO(NITROAMINO)METHYL]AMINO]-2-[[(3-METHYL-8-QUINOLINYL)SULFONYL]AMINO]-1-OXOPENTYL]-4-METHYL-,ETHYL ESTER,[2R-[1(S*), 2ALPHA, 4BETA]]-)
Formula: C25H35N7O7S
Molecular Weight: 577.65
Synonyms: 2-Piperidinecarboxylicacid,1-[5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-,ethyl ester, [2R-[1(S*),2a,4b]]- (9CI);
Density: 1.44 g/cm3
Boiling Point: 793.393 °C at 760 mmHg
Flash Point: 433.629 °C
Hazard Symbols: Xi
PSA: 207.78000
LogP: 4.28050
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Specification

The (2R,4R)-1-[(2S)-5-[[Imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylic acid ethyl ester is an organic compound with the formula C25H35N7O7S. The systematic name of this chemical is ethyl (2R,4R)-1-{(E)-N5-[amino(nitroamino)methylidene]-N2-[(3-methylquinolin-8-yl)sulfonyl]-L-ornithyl}-4-methylpiperidine-2-carboxylate and the CAS registry number is 74874-09-2. In addition, its molecular weight is 577.65.

The other characteristics of (2R,4R)-1-[(2S)-5-[[Imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylic acid ethyl ester can be summarized as: (1)ACD/LogP: -0.06; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 96; (6)ACD/BCF (pH 7.4): 83; (7)ACD/KOC (pH 5.5): 914; (8)ACD/KOC (pH 7.4): 784; (9)#H bond acceptors: 14; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 210.28 Å2; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 146.158 cm3; (15)Molar Volume: 399.254 cm3; (16)Polarizability: 57.942×10-24cm3; (17)Surface Tension: 59.766 dyne/cm; (18)Density: 1.44 g/cm3; (19)Flash Point: 433.629 °C; (20)Enthalpy of Vaporization: 115.391 kJ/mol; (21)Boiling Point: 793.393 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

People can use the following data to convert to the molecule structure.
1.SMILES:CC1CC(C(=O)OCC)N(CC1)C(=O)C(CCCNC(=N)N[N+]([O-])=O)NS(=O)(=O)c3cccc2cc(C)cnc23
2. InChI:InChI=1/C25H35N7O7S/c1-4-39-24(34)20-14-16(2)10-12-31(20)23(33)19(8-6-11-27-25(26)29-32(35)36)30-40(37,38)21-9-5-7-18-13-17(3)15-28-22(18)21/h5,7,9,13,15-16,19-20,30H,4,6,8,10-12,14H2,1-3H3,(H3,26,27,29)
3. InChIKey:DWOYDKNIEZWRDH-UHFFFAOYAG
4. Std. InChI:InChI=1S/C25H35N7O7S/c1-4-39-24(34)20-14-16(2)10-12-31(20)23(33)19(8-6-11-27-25(26)29-32(35)36)30-40(37,38)21-9-5-7-18-13-17(3)15-28-22(18)21/h5,7,9,13,15-16,19-20,30H,4,6,8,10-12,14H2,1-3H3,(H3,26,27,29)
5. Std. InChIKey:DWOYDKNIEZWRDH-UHFFFAOYSA-N