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

C36H45N7O11 — CID 90124002

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

[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl)methyl carbonate (PubChem CID 90124002) has the molecular formula C36H45N7O11 and a molecular weight of 751.79 g/mol. Its IUPAC name is [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl)methyl carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl)methyl carbonate
• PubChem CID: 90124002
• Molecular Formula: C36H45N7O11
• Molecular Weight: 751.79 g/mol
• Exact Mass: 751.32
• IUPAC Name: [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl)methyl carbonate
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N(c1ccc(COC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1)[C@@H](CCCNC(N)=O)C(N)=O
• InChI: InChI=1S/C36H45N7O11/c1-23(2)32(40-29(44)8-4-3-5-20-41-30(45)17-18-31(41)46)34(48)42(28(33(37)47)7-6-19-39-35(38)49)26-13-9-24(10-14-26)21-53-36(50)54-22-25-11-15-27(16-12-25)43(51)52/h9-18,23,28,32H,3-8,19-22H2,1-2H3,(H2,37,47)(H,40,44)(H3,38,39,49)/t28-,32-/m0/s1
• InChIKey: ODSAGEYQXWYQJO-IUDBTDONSA-N
• XLogP: 2.71
• TPSA: 263.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.79
LogP ≤ 5	2.71
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl)methyl carbonate (CID 90124002) is [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl)methyl carbonate.

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

The canonical SMILES for [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl)methyl carbonate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N(c1ccc(COC(=O)OCc2ccc([N+](=O)[O-])cc2)cc1)[C@@H](CCCNC(N)=O)C(N)=O.

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

The InChIKey is ODSAGEYQXWYQJO-IUDBTDONSA-N. The full InChI is InChI=1S/C36H45N7O11/c1-23(2)32(40-29(44)8-4-3-5-20-41-30(45)17-18-31(41)46)34(48)42(28(33(37)47)7-6-19-39-35(38)49)26-13-9-24(10-14-26)21-53-36(50)54-22-25-11-15-27(16-12-25)43(51)52/h9-18,23,28,32H,3-8,19-22H2,1-2H3,(H2,37,47)(H,40,44)(H3,38,39,49)/t28-,32-/m0/s1.

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

[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl)methyl carbonate has a molecular weight of 751.79 g/mol, XLogP of 2.71, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl)methyl carbonate is sourced from PubChem (CID 90124002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).