benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate

C37H47N7O8 — CID 176526778

About benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate (PubChem CID 176526778) has the molecular formula C37H47N7O8 and a molecular weight of 717.82 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate
• PubChem CID: 176526778
• Molecular Formula: C37H47N7O8
• Molecular Weight: 717.82 g/mol
• Exact Mass: 717.35
• IUPAC Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(=C=O)C(C)C)ccc12
• InChI: InChI=1S/C37H47N7O8/c1-21(2)16-29(43-35(49)32(27(19-45)22(3)4)44-37(50)51-20-24-10-7-6-8-11-24)34(48)42-28(12-9-15-40-36(38)39)33(47)41-25-13-14-26-23(5)17-31(46)52-30(26)18-25/h6-8,10-11,13-14,17-18,21-22,28-29,32H,9,12,15-16,20H2,1-5H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H4,38,39,40)/t28-,29-,32-/m0/s1
• InChIKey: KZMOFDQHRMXYQW-OLWNVYNHSA-N
• XLogP: 2.82
• TPSA: 237.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.82
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate (CID 176526778) is benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(=C=O)C(C)C)ccc12.

What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate?

The InChIKey is KZMOFDQHRMXYQW-OLWNVYNHSA-N. The full InChI is InChI=1S/C37H47N7O8/c1-21(2)16-29(43-35(49)32(27(19-45)22(3)4)44-37(50)51-20-24-10-7-6-8-11-24)34(48)42-28(12-9-15-40-36(38)39)33(47)41-25-13-14-26-23(5)17-31(46)52-30(26)18-25/h6-8,10-11,13-14,17-18,21-22,28-29,32H,9,12,15-16,20H2,1-5H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)(H4,38,39,40)/t28-,29-,32-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate has a molecular weight of 717.82 g/mol, XLogP of 2.82, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxo-3-(oxomethylidene)pentan-2-yl]carbamate is sourced from PubChem (CID 176526778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).