2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid

C31H47ClN10O11 — CID 10605217

About 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid (PubChem CID 10605217) has the molecular formula C31H47ClN10O11 and a molecular weight of 771.23 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid
• PubChem CID: 10605217
• Molecular Formula: C31H47ClN10O11
• Molecular Weight: 771.23 g/mol
• Exact Mass: 770.31
• IUPAC Name: 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCC(=O)O
• InChI: InChI=1S/C31H47ClN10O11/c1-18(43)25(33)28(48)39-22(10-4-5-13-36-31(50)53-17-19-8-2-3-9-20(19)32)29(49)41-15-7-12-23(41)27(47)38-21(26(46)37-16-24(44)45)11-6-14-35-30(34)40-42(51)52/h2-3,8-9,18,21-23,25,43H,4-7,10-17,33H2,1H3,(H,36,50)(H,37,46)(H,38,47)(H,39,48)(H,44,45)(H3,34,35,40)/t18-,21+,22+,23+,25+/m1/s1
• InChIKey: QNSTXYSLKALQGS-XCTPEJECSA-N
• XLogP: -1.52
• TPSA: 323.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.23
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid (CID 10605217) is 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid is C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC/N=C(\N)N[N+](=O)[O-])C(=O)NCC(=O)O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid?

The InChIKey is QNSTXYSLKALQGS-XCTPEJECSA-N. The full InChI is InChI=1S/C31H47ClN10O11/c1-18(43)25(33)28(48)39-22(10-4-5-13-36-31(50)53-17-19-8-2-3-9-20(19)32)29(49)41-15-7-12-23(41)27(47)38-21(26(46)37-16-24(44)45)11-6-14-35-30(34)40-42(51)52/h2-3,8-9,18,21-23,25,43H,4-7,10-17,33H2,1H3,(H,36,50)(H,37,46)(H,38,47)(H,39,48)(H,44,45)(H3,34,35,40)/t18-,21+,22+,23+,25+/m1/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid?

2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid has a molecular weight of 771.23 g/mol, XLogP of -1.52, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetic acid is sourced from PubChem (CID 10605217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).