[4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C36H42N6O11 — CID 159378805

About [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 159378805) has the molecular formula C36H42N6O11 and a molecular weight of 734.76 g/mol. Its IUPAC name is [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 159378805
• Molecular Formula: C36H42N6O11
• Molecular Weight: 734.76 g/mol
• Exact Mass: 734.29
• IUPAC Name: [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C/C=C/NC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C36H42N6O11/c1-23(2)33(40-30(44)8-4-3-5-20-41-31(45)17-18-32(41)46)29(43)21-25(7-6-19-38-35(37)48)34(47)39-26-11-9-24(10-12-26)22-52-36(49)53-28-15-13-27(14-16-28)42(50)51/h6,9-19,23,25,33H,3-5,7-8,20-22H2,1-2H3,(H,39,47)(H,40,44)(H3,37,38,48)/b19-6+/t25-,33-/m1/s1
• InChIKey: KBDDFJZWFLTOOS-RCNOIVAVSA-N
• XLogP: 4.02
• TPSA: 246.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.76
LogP ≤ 5	4.02
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-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 159378805) is [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)C[C@@H](C/C=C/NC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is KBDDFJZWFLTOOS-RCNOIVAVSA-N. The full InChI is InChI=1S/C36H42N6O11/c1-23(2)33(40-30(44)8-4-3-5-20-41-31(45)17-18-32(41)46)29(43)21-25(7-6-19-38-35(37)48)34(47)39-26-11-9-24(10-12-26)22-52-36(49)53-28-15-13-27(14-16-28)42(50)51/h6,9-19,23,25,33H,3-5,7-8,20-22H2,1-2H3,(H,39,47)(H,40,44)(H3,37,38,48)/b19-6+/t25-,33-/m1/s1.

What are the key properties of [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 734.76 g/mol, XLogP of 4.02, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5R)-2-[(E)-3-(carbamoylamino)prop-2-enyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 159378805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).