[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate

C27H34N4O8 — CID 157146605

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 157146605) has the molecular formula C27H34N4O8 and a molecular weight of 542.59 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 157146605
• Molecular Formula: C27H34N4O8
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.24
• IUPAC Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)[C@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C27H34N4O8/c1-17(2)18(3)25(33)30-23(5-4-14-29-26(28)34)24(32)15-19-6-8-20(9-7-19)16-38-27(35)39-22-12-10-21(11-13-22)31(36)37/h6-13,17-18,23H,4-5,14-16H2,1-3H3,(H,30,33)(H3,28,29,34)/t18-,23-/m0/s1
• InChIKey: FJILWNQJYPFDBL-MBSDFSHPSA-N
• XLogP: 3.65
• TPSA: 179.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate (CID 157146605) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is FJILWNQJYPFDBL-MBSDFSHPSA-N. The full InChI is InChI=1S/C27H34N4O8/c1-17(2)18(3)25(33)30-23(5-4-14-29-26(28)34)24(32)15-19-6-8-20(9-7-19)16-38-27(35)39-22-12-10-21(11-13-22)31(36)37/h6-13,17-18,23H,4-5,14-16H2,1-3H3,(H,30,33)(H3,28,29,34)/t18-,23-/m0/s1.

What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 542.59 g/mol, XLogP of 3.65, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2,3-dimethylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 157146605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).