[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

C40H45N7O10 — CID 159800981

About [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate

[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 159800981) has the molecular formula C40H45N7O10 and a molecular weight of 783.84 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 159800981
• Molecular Formula: C40H45N7O10
• Molecular Weight: 783.84 g/mol
• Exact Mass: 783.32
• IUPAC Name: [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: NC(N)=NCCCC(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
• InChI: InChI=1S/C40H45N7O10/c41-39(42)43-22-7-10-29(38(52)44-30-14-12-28(13-15-30)26-56-40(53)57-32-18-16-31(17-19-32)47(54)55)25-34(48)33(24-27-8-3-1-4-9-27)45-35(49)11-5-2-6-23-46-36(50)20-21-37(46)51/h1,3-4,8-9,12-21,29,33H,2,5-7,10-11,22-26H2,(H,44,52)(H,45,49)(H4,41,42,43)/t29?,33-/m0/s1
• InChIKey: YWPXECZHXKQGBQ-CJEZNJPTSA-N
• XLogP: 4.09
• TPSA: 255.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.84
LogP ≤ 5	4.09
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 159800981) is [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is NC(N)=NCCCC(CC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is YWPXECZHXKQGBQ-CJEZNJPTSA-N. The full InChI is InChI=1S/C40H45N7O10/c41-39(42)43-22-7-10-29(38(52)44-30-14-12-28(13-15-30)26-56-40(53)57-32-18-16-31(17-19-32)47(54)55)25-34(48)33(24-27-8-3-1-4-9-27)45-35(49)11-5-2-6-23-46-36(50)20-21-37(46)51/h1,3-4,8-9,12-21,29,33H,2,5-7,10-11,22-26H2,(H,44,52)(H,45,49)(H4,41,42,43)/t29?,33-/m0/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 783.84 g/mol, XLogP of 4.09, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 159800981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).