[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C35H33N5O9 — CID 59841863

About [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 59841863) has the molecular formula C35H33N5O9 and a molecular weight of 667.68 g/mol. Its IUPAC name is [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 59841863
• Molecular Formula: C35H33N5O9
• Molecular Weight: 667.68 g/mol
• Exact Mass: 667.23
• IUPAC Name: [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: NC(=O)NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C35H33N5O9/c36-33(42)37-19-5-10-31(39-34(43)47-21-30-28-8-3-1-6-26(28)27-7-2-4-9-29(27)30)32(41)38-23-13-11-22(12-14-23)20-48-35(44)49-25-17-15-24(16-18-25)40(45)46/h1-4,6-9,11-18,30-31H,5,10,19-21H2,(H,38,41)(H,39,43)(H3,36,37,42)/t31-/m1/s1
• InChIKey: AWBUIUSPMHQMAM-WJOKGBTCSA-N
• XLogP: 5.60
• TPSA: 201.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 59841863) is [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is NC(=O)NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is AWBUIUSPMHQMAM-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H33N5O9/c36-33(42)37-19-5-10-31(39-34(43)47-21-30-28-8-3-1-6-26(28)27-7-2-4-9-29(27)30)32(41)38-23-13-11-22(12-14-23)20-48-35(44)49-25-17-15-24(16-18-25)40(45)46/h1-4,6-9,11-18,30-31H,5,10,19-21H2,(H,38,41)(H,39,43)(H3,36,37,42)/t31-/m1/s1.

What are the key properties of [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 667.68 g/mol, XLogP of 5.60, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-5-(carbamoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 59841863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).