(4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C35H36N4O9 — CID 91873349

About (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 91873349) has the molecular formula C35H36N4O9 and a molecular weight of 656.69 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
• PubChem CID: 91873349
• Molecular Formula: C35H36N4O9
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.25
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc3ccccc3)ccc12
• InChI: InChI=1S/C35H36N4O9/c1-21-17-31(42)48-29-19-25(13-14-26(21)29)37-34(45)28(18-23-9-5-3-6-10-23)38-32(43)22(2)36-33(44)27(15-16-30(40)41)39-35(46)47-20-24-11-7-4-8-12-24/h3-14,17,19,22,27-28H,15-16,18,20H2,1-2H3,(H,36,44)(H,37,45)(H,38,43)(H,39,46)(H,40,41)/t22-,27-,28-/m0/s1
• InChIKey: IRYRHUCUXSDKBX-FAQZDJIUSA-N
• XLogP: 3.43
• TPSA: 193.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.69
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 91873349) is (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)OCc3ccccc3)ccc12.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

The InChIKey is IRYRHUCUXSDKBX-FAQZDJIUSA-N. The full InChI is InChI=1S/C35H36N4O9/c1-21-17-31(42)48-29-19-25(13-14-26(21)29)37-34(45)28(18-23-9-5-3-6-10-23)38-32(43)22(2)36-33(44)27(15-16-30(40)41)39-35(46)47-20-24-11-7-4-8-12-24/h3-14,17,19,22,27-28H,15-16,18,20H2,1-2H3,(H,36,44)(H,37,45)(H,38,43)(H,39,46)(H,40,41)/t22-,27-,28-/m0/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?

(4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 656.69 g/mol, XLogP of 3.43, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 91873349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).