(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid

C38H41N3O9 — CID 164577203

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid (PubChem CID 164577203) has the molecular formula C38H41N3O9 and a molecular weight of 683.76 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid
• PubChem CID: 164577203
• Molecular Formula: C38H41N3O9
• Molecular Weight: 683.76 g/mol
• Exact Mass: 683.28
• IUPAC Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid
• SMILES: Cc1c(CC(=O)NCCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(=O)oc2cc(NC(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C38H41N3O9/c1-22-24-17-16-23(40-37(47)50-38(2,3)4)19-32(24)49-35(45)29(22)20-33(42)39-18-10-9-15-31(34(43)44)41-36(46)48-21-30-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30/h5-8,11-14,16-17,19,30-31H,9-10,15,18,20-21H2,1-4H3,(H,39,42)(H,40,47)(H,41,46)(H,43,44)/t31-/m1/s1
• InChIKey: MIJQOZCHGVDENZ-WJOKGBTCSA-N
• XLogP: 6.27
• TPSA: 173.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.76
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid?

The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid (CID 164577203) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid?

The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid is Cc1c(CC(=O)NCCCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(=O)oc2cc(NC(=O)OC(C)(C)C)ccc12.

What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid?

The InChIKey is MIJQOZCHGVDENZ-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H41N3O9/c1-22-24-17-16-23(40-37(47)50-38(2,3)4)19-32(24)49-35(45)29(22)20-33(42)39-18-10-9-15-31(34(43)44)41-36(46)48-21-30-27-13-7-5-11-25(27)26-12-6-8-14-28(26)30/h5-8,11-14,16-17,19,30-31H,9-10,15,18,20-21H2,1-4H3,(H,39,42)(H,40,47)(H,41,46)(H,43,44)/t31-/m1/s1.

What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid?

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid has a molecular weight of 683.76 g/mol, XLogP of 6.27, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[2-[4-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxochromen-3-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 164577203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).