(4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C29H34N6O8 — CID 175766297

About (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 175766297) has the molecular formula C29H34N6O8 and a molecular weight of 594.63 g/mol. Its IUPAC name is (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 175766297
• Molecular Formula: C29H34N6O8
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.24
• IUPAC Name: (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc3ccccc3)ccc12
• InChI: InChI=1S/C29H34N6O8/c1-17-14-25(38)43-23-15-19(9-10-20(17)23)33-26(39)21(8-5-13-32-28(30)31)34-27(40)22(11-12-24(36)37)35-29(41)42-16-18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,21-22H,5,8,11-13,16H2,1H3,(H,33,39)(H,34,40)(H,35,41)(H,36,37)(H4,30,31,32)/t21-,22-/m0/s1
• InChIKey: UAWXGYMNNCZNLU-VXKWHMMOSA-N
• XLogP: 1.74
• TPSA: 228.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	1.74
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 (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 175766297) is (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc3ccccc3)ccc12.

What is the InChIKey of (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The InChIKey is UAWXGYMNNCZNLU-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H34N6O8/c1-17-14-25(38)43-23-15-19(9-10-20(17)23)33-26(39)21(8-5-13-32-28(30)31)34-27(40)22(11-12-24(36)37)35-29(41)42-16-18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,21-22H,5,8,11-13,16H2,1H3,(H,33,39)(H,34,40)(H,35,41)(H,36,37)(H4,30,31,32)/t21-,22-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

(4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 594.63 g/mol, XLogP of 1.74, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 175766297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).