(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid

C30H26N2O7 — CID 2756064

About (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid (PubChem CID 2756064) has the molecular formula C30H26N2O7 and a molecular weight of 526.55 g/mol. Its IUPAC name is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid
• PubChem CID: 2756064
• Molecular Formula: C30H26N2O7
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.17
• IUPAC Name: (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCC(=O)O)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12
• InChI: InChI=1S/C30H26N2O7/c1-17-14-28(35)39-26-15-18(10-11-19(17)26)31-29(36)25(12-13-27(33)34)32-30(37)38-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-11,14-15,24-25H,12-13,16H2,1H3,(H,31,36)(H,32,37)(H,33,34)/t25-/m0/s1
• InChIKey: AMGSEJHFHIETMV-VWLOTQADSA-N
• XLogP: 4.81
• TPSA: 134.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid (CID 2756064) is (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCC(=O)O)NC(=O)OCC3c4ccccc4-c4ccccc43)ccc12.

What is the InChIKey of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid?

The InChIKey is AMGSEJHFHIETMV-VWLOTQADSA-N. The full InChI is InChI=1S/C30H26N2O7/c1-17-14-28(35)39-26-15-18(10-11-19(17)26)31-29(36)25(12-13-27(33)34)32-30(37)38-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-11,14-15,24-25H,12-13,16H2,1H3,(H,31,36)(H,32,37)(H,33,34)/t25-/m0/s1.

What are the key properties of (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid?

(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid has a molecular weight of 526.55 g/mol, XLogP of 4.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(4-methyl-2-oxochromen-7-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 2756064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).