(2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate

C45H54ClN7O7 — CID 57044288

About (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate

(2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate (PubChem CID 57044288) has the molecular formula C45H54ClN7O7 and a molecular weight of 840.42 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate
• PubChem CID: 57044288
• Molecular Formula: C45H54ClN7O7
• Molecular Weight: 840.42 g/mol
• Exact Mass: 839.38
• IUPAC Name: (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate
• SMILES: CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C(=O)OCc1ccccc1Cl)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C45H54ClN7O7/c1-29(2)39(52-42(56)36(27-38(49)54)50-41(55)35(48)24-14-15-25-47)43(57)51-37(26-30-16-6-3-7-17-30)44(58)53(45(59)60-28-33-22-12-13-23-34(33)46)40(31-18-8-4-9-19-31)32-20-10-5-11-21-32/h3-13,16-23,29,35-37,39-40H,14-15,24-28,47-48H2,1-2H3,(H2,49,54)(H,50,55)(H,51,57)(H,52,56)/t35-,36-,37+,39-/m0/s1
• InChIKey: RFRHLDRQICDSJJ-SKYQDPELSA-N
• XLogP: 4.28
• TPSA: 229.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.42
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	6
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 (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate?

The IUPAC name of (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate (CID 57044288) is (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate.

What is the SMILES notation for (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate?

The canonical SMILES for (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate is CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C(=O)OCc1ccccc1Cl)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate?

The InChIKey is RFRHLDRQICDSJJ-SKYQDPELSA-N. The full InChI is InChI=1S/C45H54ClN7O7/c1-29(2)39(52-42(56)36(27-38(49)54)50-41(55)35(48)24-14-15-25-47)43(57)51-37(26-30-16-6-3-7-17-30)44(58)53(45(59)60-28-33-22-12-13-23-34(33)46)40(31-18-8-4-9-19-31)32-20-10-5-11-21-32/h3-13,16-23,29,35-37,39-40H,14-15,24-28,47-48H2,1-2H3,(H2,49,54)(H,50,55)(H,51,57)(H,52,56)/t35-,36-,37+,39-/m0/s1.

What are the key properties of (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate?

(2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate has a molecular weight of 840.42 g/mol, XLogP of 4.28, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl N-[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]-N-benzhydrylcarbamate is sourced from PubChem (CID 57044288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).