[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate

C25H35N5O7 — CID 163652120

About [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate

[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate (PubChem CID 163652120) has the molecular formula C25H35N5O7 and a molecular weight of 517.58 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate
• PubChem CID: 163652120
• Molecular Formula: C25H35N5O7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.25
• IUPAC Name: [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate
• SMILES: CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(O)NCC(=O)Nc1ccc(COC(N)=O)cc1
• InChI: InChI=1S/C25H35N5O7/c1-16(2)23(29-19(31)6-4-3-5-13-30-21(33)11-12-22(30)34)24(35)27-14-20(32)28-18-9-7-17(8-10-18)15-37-25(26)36/h7-12,16,23-24,27,35H,3-6,13-15H2,1-2H3,(H2,26,36)(H,28,32)(H,29,31)/t23-,24?/m0/s1
• InChIKey: INBMUZUKAWDILB-UXMRNZNESA-N
• XLogP: 0.75
• TPSA: 180.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate?

The IUPAC name of [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate (CID 163652120) is [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate.

What is the SMILES notation for [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate?

The canonical SMILES for [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate is CC(C)[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(O)NCC(=O)Nc1ccc(COC(N)=O)cc1.

What is the InChIKey of [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate?

The InChIKey is INBMUZUKAWDILB-UXMRNZNESA-N. The full InChI is InChI=1S/C25H35N5O7/c1-16(2)23(29-19(31)6-4-3-5-13-30-21(33)11-12-22(30)34)24(35)27-14-20(32)28-18-9-7-17(8-10-18)15-37-25(26)36/h7-12,16,23-24,27,35H,3-6,13-15H2,1-2H3,(H2,26,36)(H,28,32)(H,29,31)/t23-,24?/m0/s1.

What are the key properties of [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate?

[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate has a molecular weight of 517.58 g/mol, XLogP of 0.75, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-1-hydroxy-3-methylbutyl]amino]acetyl]amino]phenyl]methyl carbamate is sourced from PubChem (CID 163652120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).