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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Schembl7949679, Bcp27071, Ft-0688979, L024084

Molecular Formula

C₅₀H₇₃N₁₅O₁₁

Molecular Weight

1060.2 g/mol

InChI Key

QXZGBUJJYSLZLT-UHFFFAOYSA-N

1 2D Structure

Bradykinin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2.1.2 InChI

InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)

2.1.3 InChI Key

QXZGBUJJYSLZLT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=CC=C5)C(=O)NC(CCCN=C(N)N)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl7949679

2. Bcp27071

3. Ft-0688979

4. L024084

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₅₀H₇₃N₁₅O₁₁
Molecular Weight	1060.2 g/mol
XLogP3	-4.8
Hydrogen Bond Donor Count	12
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	27
Exact Mass	1059.56139820 g/mol
Monoisotopic Mass	1059.56139820 g/mol
Topological Polar Surface Area	419 Å²
Heavy Atom Count	76
Formal Charge	0
Complexity	2080
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	8
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1