[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate

C36H44N6O11 — CID 157273647

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 157273647) has the molecular formula C36H44N6O11 and a molecular weight of 736.78 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 157273647
• Molecular Formula: C36H44N6O11
• Molecular Weight: 736.78 g/mol
• Exact Mass: 736.31
• IUPAC Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C36H44N6O11/c1-23(2)33(40-30(44)8-4-3-5-20-41-31(45)17-18-32(41)46)34(47)39-28(7-6-19-38-35(37)48)29(43)21-24-9-11-25(12-10-24)22-52-36(49)53-27-15-13-26(14-16-27)42(50)51/h9-18,23,28,33H,3-8,19-22H2,1-2H3,(H,39,47)(H,40,44)(H3,37,38,48)/t28-,33-/m0/s1
• InChIKey: IIVDMEHVMTVBNT-UVMMSNCQSA-N
• XLogP: 2.98
• TPSA: 246.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.78
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate (CID 157273647) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)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-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is IIVDMEHVMTVBNT-UVMMSNCQSA-N. The full InChI is InChI=1S/C36H44N6O11/c1-23(2)33(40-30(44)8-4-3-5-20-41-31(45)17-18-32(41)46)34(47)39-28(7-6-19-38-35(37)48)29(43)21-24-9-11-25(12-10-24)22-52-36(49)53-27-15-13-26(14-16-27)42(50)51/h9-18,23,28,33H,3-8,19-22H2,1-2H3,(H,39,47)(H,40,44)(H3,37,38,48)/t28-,33-/m0/s1.

What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 736.78 g/mol, XLogP of 2.98, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]-2-oxohexyl]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 157273647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).