(2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate

C61H76ClN7O12S — CID 57193867

About (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate

(2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate (PubChem CID 57193867) has the molecular formula C61H76ClN7O12S and a molecular weight of 1166.84 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate
• PubChem CID: 57193867
• Molecular Formula: C61H76ClN7O12S
• Molecular Weight: 1166.84 g/mol
• Exact Mass: 1165.50
• IUPAC Name: (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate
• SMILES: COc1ccc(CSC[C@@H](C(O)C=O)N(C(=O)OCc2ccccc2Cl)C(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)OCc2ccccc2)cc1
• InChI: InChI=1S/C61H76ClN7O12S/c1-40(2)54(67-56(72)49(64)26-16-17-31-63)58(74)65-50(32-42-18-8-5-9-19-42)57(73)68-55(41(3)80-35-44-22-12-7-13-23-44)59(75)66-51(37-79-34-43-20-10-6-11-21-43)60(76)69(61(77)81-36-46-24-14-15-25-48(46)62)52(53(71)33-70)39-82-38-45-27-29-47(78-4)30-28-45/h5-15,18-25,27-30,33,40-41,49-55,71H,16-17,26,31-32,34-39,63-64H2,1-4H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t41-,49+,50+,51+,52+,53?,54+,55+/m1/s1
• InChIKey: LMLIYIQOCZKDBQ-NYTKGSDISA-N
• XLogP: 5.79
• TPSA: 280.04 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1166.84
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate?

The IUPAC name of (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate (CID 57193867) is (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate.

What is the SMILES notation for (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate?

The canonical SMILES for (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate is COc1ccc(CSC[C@@H](C(O)C=O)N(C(=O)OCc2ccccc2Cl)C(=O)[C@H](COCc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)OCc2ccccc2)cc1.

What is the InChIKey of (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate?

The InChIKey is LMLIYIQOCZKDBQ-NYTKGSDISA-N. The full InChI is InChI=1S/C61H76ClN7O12S/c1-40(2)54(67-56(72)49(64)26-16-17-31-63)58(74)65-50(32-42-18-8-5-9-19-42)57(73)68-55(41(3)80-35-44-22-12-7-13-23-44)59(75)66-51(37-79-34-43-20-10-6-11-21-43)60(76)69(61(77)81-36-46-24-14-15-25-48(46)62)52(53(71)33-70)39-82-38-45-27-29-47(78-4)30-28-45/h5-15,18-25,27-30,33,40-41,49-55,71H,16-17,26,31-32,34-39,63-64H2,1-4H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t41-,49+,50+,51+,52+,53?,54+,55+/m1/s1.

What are the key properties of (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate?

(2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate has a molecular weight of 1166.84 g/mol, XLogP of 5.79, 34 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)methyl N-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-3-phenylmethoxypropanoyl]-N-[(2R)-3-hydroxy-1-[(4-methoxyphenyl)methylsulfanyl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57193867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).