(3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C30H41N7O9 — CID 134827159

About (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

(3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 134827159) has the molecular formula C30H41N7O9 and a molecular weight of 643.70 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
• PubChem CID: 134827159
• Molecular Formula: C30H41N7O9
• Molecular Weight: 643.70 g/mol
• Exact Mass: 643.30
• IUPAC Name: (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C30H41N7O9/c1-16-13-24(40)45-22-14-17(9-10-18(16)22)34-25(41)19(7-5-11-33-28(31)32)35-26(42)21-8-6-12-37(21)27(43)20(15-23(38)39)36-29(44)46-30(2,3)4/h9-10,13-14,19-21H,5-8,11-12,15H2,1-4H3,(H,34,41)(H,35,42)(H,36,44)(H,38,39)(H4,31,32,33)/t19-,20-,21-/m0/s1
• InChIKey: YITAQOYKFQGJHA-ACRUOGEOSA-N
• XLogP: 0.94
• TPSA: 248.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.70
LogP ≤ 5	0.94
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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 134827159) is (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)OC(C)(C)C)ccc12.

What is the InChIKey of (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

The InChIKey is YITAQOYKFQGJHA-ACRUOGEOSA-N. The full InChI is InChI=1S/C30H41N7O9/c1-16-13-24(40)45-22-14-17(9-10-18(16)22)34-25(41)19(7-5-11-33-28(31)32)35-26(42)21-8-6-12-37(21)27(43)20(15-23(38)39)36-29(44)46-30(2,3)4/h9-10,13-14,19-21H,5-8,11-12,15H2,1-4H3,(H,34,41)(H,35,42)(H,36,44)(H,38,39)(H4,31,32,33)/t19-,20-,21-/m0/s1.

What are the key properties of (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

(3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 643.70 g/mol, XLogP of 0.94, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 134827159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).