[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate

C41H49N7O7 — CID 70899415

About [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate

[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate (PubChem CID 70899415) has the molecular formula C41H49N7O7 and a molecular weight of 751.89 g/mol. Its IUPAC name is [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate
• PubChem CID: 70899415
• Molecular Formula: C41H49N7O7
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.37
• IUPAC Name: [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate
• SMILES: Cc1ccc(NC(=O)OCc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)[C@@H](C)N)cc3)cc2)cc1
• InChI: InChI=1S/C41H49N7O7/c1-27-11-17-33(18-12-27)45-40(52)54-26-31-15-21-34(22-16-31)46-41(53)55-25-30-13-19-32(20-14-30)44-38(50)35(10-6-7-23-42)47-39(51)36(48-37(49)28(2)43)24-29-8-4-3-5-9-29/h3-5,8-9,11-22,28,35-36H,6-7,10,23-26,42-43H2,1-2H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)(H,48,49)/t28-,35+,36?/m1/s1
• InChIKey: NHGVFZASHWNKNS-VKJZQBAESA-N
• XLogP: 5.12
• TPSA: 216.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	751.89
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate?

The IUPAC name of [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate (CID 70899415) is [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate.

What is the SMILES notation for [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate?

The canonical SMILES for [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate is Cc1ccc(NC(=O)OCc2ccc(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)NC(=O)C(Cc4ccccc4)NC(=O)[C@@H](C)N)cc3)cc2)cc1.

What is the InChIKey of [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate?

The InChIKey is NHGVFZASHWNKNS-VKJZQBAESA-N. The full InChI is InChI=1S/C41H49N7O7/c1-27-11-17-33(18-12-27)45-40(52)54-26-31-15-21-34(22-16-31)46-41(53)55-25-30-13-19-32(20-14-30)44-38(50)35(10-6-7-23-42)47-39(51)36(48-37(49)28(2)43)24-29-8-4-3-5-9-29/h3-5,8-9,11-22,28,35-36H,6-7,10,23-26,42-43H2,1-2H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)(H,48,49)/t28-,35+,36?/m1/s1.

What are the key properties of [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate?

[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate has a molecular weight of 751.89 g/mol, XLogP of 5.12, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate is sourced from PubChem (CID 70899415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).