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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Dtxsid60657534

Molecular Formula

C₁₇H₂₇Cl₂N₇O₄

Molecular Weight

464.3 g/mol

InChI Key

MURIXSBNBMDQMN-UHFFFAOYSA-N

1 2D Structure

H-Arg-Pro-Pna

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-amino-5-(diaminomethylideneamino)pentanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;dihydrochloride

2.1.2 InChI

InChI=1S/C17H25N7O4.2ClH/c18-13(3-1-9-21-17(19)20)16(26)23-10-2-4-14(23)15(25)22-11-5-7-12(8-6-11)24(27)28;;/h5-8,13-14H,1-4,9-10,18H2,(H,22,25)(H4,19,20,21);2*1H

2.1.3 InChI Key

MURIXSBNBMDQMN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(N(C1)C(=O)C(CCCN=C(N)N)N)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-].Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid60657534

2.3 Create Date

2009-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₇Cl₂N₇O₄
Molecular Weight	464.3 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	463.1501578 g/mol
Monoisotopic Mass	463.1501578 g/mol
Topological Polar Surface Area	186 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	595
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3