benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate

C43H47ClN4O5 — CID 57230799

About benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate

benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate (PubChem CID 57230799) has the molecular formula C43H47ClN4O5 and a molecular weight of 735.33 g/mol. Its IUPAC name is benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
• PubChem CID: 57230799
• Molecular Formula: C43H47ClN4O5
• Molecular Weight: 735.33 g/mol
• Exact Mass: 734.32
• IUPAC Name: benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate
• SMILES: CCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2Cl)c2ccccc12)[C@H](CC(N)=O)Cc1ccc(C)cc1
• InChI: InChI=1S/C43H47ClN4O5/c1-3-24-48(34(26-40(45)49)25-31-22-20-30(2)21-23-31)43(52)38(17-11-19-41(50)53-29-32-12-5-4-6-13-32)46-42(51)36-28-47(39-18-10-8-15-35(36)39)27-33-14-7-9-16-37(33)44/h4-10,12-16,18,20-23,28,34,38H,3,11,17,19,24-27,29H2,1-2H3,(H2,45,49)(H,46,51)/t34-,38-/m0/s1
• InChIKey: KXTRNTCSRNUXJN-UVNLRBHVSA-N
• XLogP: 7.39
• TPSA: 123.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.33
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?

The IUPAC name of benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate (CID 57230799) is benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate.

What is the SMILES notation for benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?

The canonical SMILES for benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate is CCCN(C(=O)[C@H](CCCC(=O)OCc1ccccc1)NC(=O)c1cn(Cc2ccccc2Cl)c2ccccc12)[C@H](CC(N)=O)Cc1ccc(C)cc1.

What is the InChIKey of benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?

The InChIKey is KXTRNTCSRNUXJN-UVNLRBHVSA-N. The full InChI is InChI=1S/C43H47ClN4O5/c1-3-24-48(34(26-40(45)49)25-31-22-20-30(2)21-23-31)43(52)38(17-11-19-41(50)53-29-32-12-5-4-6-13-32)46-42(51)36-28-47(39-18-10-8-15-35(36)39)27-33-14-7-9-16-37(33)44/h4-10,12-16,18,20-23,28,34,38H,3,11,17,19,24-27,29H2,1-2H3,(H2,45,49)(H,46,51)/t34-,38-/m0/s1.

What are the key properties of benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate?

benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate has a molecular weight of 735.33 g/mol, XLogP of 7.39, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S)-6-[[(2S)-4-amino-1-(4-methylphenyl)-4-oxobutan-2-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-3-carbonyl]amino]-6-oxohexanoate is sourced from PubChem (CID 57230799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).