(2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C31H37N7O6 — CID 139602222

About (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 139602222) has the molecular formula C31H37N7O6 and a molecular weight of 603.68 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 139602222
• Molecular Formula: C31H37N7O6
• Molecular Weight: 603.68 g/mol
• Exact Mass: 603.28
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1c(C(N)=O)c(=O)oc2cc(C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3)ccc12
• InChI: InChI=1S/C31H37N7O6/c1-17-20-12-11-19(16-24(20)44-30(43)25(17)27(32)40)26(39)21(9-5-14-36-31(33)34)37-29(42)23(15-18-7-3-2-4-8-18)38-28(41)22-10-6-13-35-22/h2-4,7-8,11-12,16,21-23,35H,5-6,9-10,13-15H2,1H3,(H2,32,40)(H,37,42)(H,38,41)(H4,33,34,36)/t21-,22-,23-/m0/s1
• InChIKey: GXEDHEGAWLPVNI-VABKMULXSA-N
• XLogP: 0.40
• TPSA: 225.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.68
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 139602222) is (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is Cc1c(C(N)=O)c(=O)oc2cc(C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]3CCCN3)ccc12.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is GXEDHEGAWLPVNI-VABKMULXSA-N. The full InChI is InChI=1S/C31H37N7O6/c1-17-20-12-11-19(16-24(20)44-30(43)25(17)27(32)40)26(39)21(9-5-14-36-31(33)34)37-29(42)23(15-18-7-3-2-4-8-18)38-28(41)22-10-6-13-35-22/h2-4,7-8,11-12,16,21-23,35H,5-6,9-10,13-15H2,1H3,(H2,32,40)(H,37,42)(H,38,41)(H4,33,34,36)/t21-,22-,23-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 603.68 g/mol, XLogP of 0.40, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-(3-carbamoyl-4-methyl-2-oxochromen-7-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 139602222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).