(2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide

C23H31N5O5 — CID 87694577

About (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 87694577) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 87694577
• Molecular Formula: C23H31N5O5
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.23
• IUPAC Name: (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)NCc1cc2ccccc2oc1=O
• InChI: InChI=1S/C23H31N5O5/c24-10-4-3-7-17(27-22(31)18-8-5-11-28(18)20(29)13-25)21(30)26-14-16-12-15-6-1-2-9-19(15)33-23(16)32/h1-2,6,9,12,17-18H,3-5,7-8,10-11,13-14,24-25H2,(H,26,30)(H,27,31)/t17-,18-/m0/s1
• InChIKey: OKMVHABGEBMVCG-ROUUACIJSA-N
• XLogP: -0.03
• TPSA: 160.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide (CID 87694577) is (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide is NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)NCc1cc2ccccc2oc1=O.

What is the InChIKey of (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is OKMVHABGEBMVCG-ROUUACIJSA-N. The full InChI is InChI=1S/C23H31N5O5/c24-10-4-3-7-17(27-22(31)18-8-5-11-28(18)20(29)13-25)21(30)26-14-16-12-15-6-1-2-9-19(15)33-23(16)32/h1-2,6,9,12,17-18H,3-5,7-8,10-11,13-14,24-25H2,(H,26,30)(H,27,31)/t17-,18-/m0/s1.

What are the key properties of (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of -0.03, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-aminoacetyl)-N-[(2S)-6-amino-1-oxo-1-[(2-oxochromen-3-yl)methylamino]hexan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87694577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).