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81039-85-2

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Basic Information
CAS No.: 81039-85-2
Name: D-PRO-GLN-GLN-D-TRP-PHE-D-TRP-LEU-MET-NH2
Molecular Structure:
Molecular Structure of 81039-85-2 (D-PRO-GLN-GLN-D-TRP-PHE-D-TRP-LEU-MET-NH2)
Formula: C57H75N13O10S
Molecular Weight: 1134.37
Synonyms: 4-11-(D-Pro4,D-Trp7,9)substanceP;H-D-Pro-Gln-Gln-D-Trp-Phe-D-Trp-Leu-Met-NH2;[D-Pro4,D-Trp7,9]-substance P4-11;[DPro4,DTrp7,9] Substance P: 4-11;
Density: 1.31 g/cm3
Boiling Point: 1622.3 °C at 760 mmHg
Flash Point: 935 °C
PSA: 401.88000
LogP: 5.80420
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Specification

The L-Methioninamide,D-prolyl-L-glutaminyl-L-glutaminyl-D-tryptophyl-L-phenylalanyl-D-tryptophyl-L-leucyl-(9CI), with the CAS registry number 81039-85-2, is also known as 4-Prolyl-7,9-trytophan-substance P (4-11). This chemical's molecular formula is C57H75N13O10S and molecular weight is 1134.35. What's more, its systematic name is called D-Prolyl-L-glutaminyl-L-glutaminyl-D-tryptophyl-L-phenylalanyl-D-tryptophyl-L-leucyl-L-methioninamide.

Physical properties about L-Methioninamide,D-prolyl-L-glutaminyl-L-glutaminyl-D-tryptophyl-L-phenylalanyl-D-tryptophyl-L-leucyl-(9CI) are: (1)ACD/LogP: 2.39; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 7.4): 0.44; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 5.34; (8)#H bond acceptors: 23; (9)#H bond donors: 16; (10)#Freely Rotating Bonds: 32; (11)Polar Surface Area: 241.5 Å2; (12)Index of Refraction: 1.627; (13)Molar Refractivity: 307.07 cm3; (14)Molar Volume: 865.4 cm3; (15)Surface Tension: 65 dyne/cm; (16)Density: 1.31 g/cm3; (17)Flash Point: 935 °C; (18)Enthalpy of Vaporization: 256.56 kJ/mol; (19)Boiling Point: 1622.3 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1NCCC1)CCC(=O)N)CCC(=O)N)Cc3c2ccccc2nc3)Cc4ccccc4)Cc6c5ccccc5nc6)CC(C)C)CCSC
(2) InChI: InChI=1/C57H75N13O10S/c1-32(2)26-44(54(77)64-40(50(60)73)23-25-81-3)67-56(79)47(29-35-31-63-39-17-10-8-15-37(35)39)70-55(78)45(27-33-12-5-4-6-13-33)68-57(80)46(28-34-30-62-38-16-9-7-14-36(34)38)69-53(76)43(20-22-49(59)72)66-52(75)42(19-21-48(58)71)65-51(74)41-18-11-24-61-41/h4-10,12-17,30-32,40-47,61-63H,11,18-29H2,1-3H3,(H2,58,71)(H2,59,72)(H2,60,73)(H,64,77)(H,65,74)(H,66,75)(H,67,79)(H,68,80)(H,69,76)(H,70,78)/t40-,41+,42-,43-,44-,45-,46+,47+/m0/s1
(3) InChIKey: HYFDLZDVAMNRAV-UYPBBLEUBU