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

C34H41N7O12 — CID 154724812

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

[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 154724812) has the molecular formula C34H41N7O12 and a molecular weight of 739.74 g/mol. Its IUPAC name is [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• PubChem CID: 154724812
• Molecular Formula: C34H41N7O12
• Molecular Weight: 739.74 g/mol
• Exact Mass: 739.28
• IUPAC Name: [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
• SMILES: CC(C)[C@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N(c1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1)[C@@H](CCCNC(N)=O)C(N)=O
• InChI: InChI=1S/C34H41N7O12/c1-21(2)30(38-27(42)15-18-51-19-17-39-28(43)13-14-29(39)44)32(46)40(26(31(35)45)4-3-16-37-33(36)47)23-7-5-22(6-8-23)20-52-34(48)53-25-11-9-24(10-12-25)41(49)50/h5-14,21,26,30H,3-4,15-20H2,1-2H3,(H2,35,45)(H,38,42)(H3,36,37,47)/t26-,30-/m0/s1
• InChIKey: UBKDHGGRAYVBDE-YZNIXAGQSA-N
• XLogP: 1.42
• TPSA: 272.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.74
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 154724812) is [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate.

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

The canonical SMILES for [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is CC(C)[C@H](NC(=O)CCOCCN1C(=O)C=CC1=O)C(=O)N(c1ccc(COC(=O)Oc2ccc([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-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate?

The InChIKey is UBKDHGGRAYVBDE-YZNIXAGQSA-N. The full InChI is InChI=1S/C34H41N7O12/c1-21(2)30(38-27(42)15-18-51-19-17-39-28(43)13-14-29(39)44)32(46)40(26(31(35)45)4-3-16-37-33(36)47)23-7-5-22(6-8-23)20-52-34(48)53-25-11-9-24(10-12-25)41(49)50/h5-14,21,26,30H,3-4,15-20H2,1-2H3,(H2,35,45)(H,38,42)(H3,36,37,47)/t26-,30-/m0/s1.

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

[4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 739.74 g/mol, XLogP of 1.42, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-amino-5-(carbamoylamino)-1-oxopentan-2-yl]-[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 154724812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).