methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate

C38H53ClN4O5 — CID 57225590

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

methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate (PubChem CID 57225590) has the molecular formula C38H53ClN4O5 and a molecular weight of 681.32 g/mol. Its IUPAC name is methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate.

Molecular Properties

• Compound Name: methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate
• PubChem CID: 57225590
• Molecular Formula: C38H53ClN4O5
• Molecular Weight: 681.32 g/mol
• Exact Mass: 680.37
• IUPAC Name: methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate
• SMILES: CCCCCCCCC[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OC)NC(=O)c1cc2ccccc2n1Cc1ccccc1Cl
• InChI: InChI=1S/C38H53ClN4O5/c1-4-6-7-8-9-10-11-19-30(26-35(40)44)42(24-5-2)38(47)32(21-16-23-36(45)48-3)41-37(46)34-25-28-17-13-15-22-33(28)43(34)27-29-18-12-14-20-31(29)39/h12-15,17-18,20,22,25,30,32H,4-11,16,19,21,23-24,26-27H2,1-3H3,(H2,40,44)(H,41,46)/t30-,32-/m0/s1
• InChIKey: GKPFVVBRIDPQIE-CDZUIXILSA-N
• XLogP: 7.41
• TPSA: 123.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.32
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate (CID 57225590) is methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate.

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

The canonical SMILES for methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate is CCCCCCCCC[C@@H](CC(N)=O)N(CCC)C(=O)[C@H](CCCC(=O)OC)NC(=O)c1cc2ccccc2n1Cc1ccccc1Cl.

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

The InChIKey is GKPFVVBRIDPQIE-CDZUIXILSA-N. The full InChI is InChI=1S/C38H53ClN4O5/c1-4-6-7-8-9-10-11-19-30(26-35(40)44)42(24-5-2)38(47)32(21-16-23-36(45)48-3)41-37(46)34-25-28-17-13-15-22-33(28)43(34)27-29-18-12-14-20-31(29)39/h12-15,17-18,20,22,25,30,32H,4-11,16,19,21,23-24,26-27H2,1-3H3,(H2,40,44)(H,41,46)/t30-,32-/m0/s1.

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

methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate has a molecular weight of 681.32 g/mol, XLogP of 7.41, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-6-[[(3S)-1-amino-1-oxododecan-3-yl]-propylamino]-5-[[1-[(2-chlorophenyl)methyl]indole-2-carbonyl]amino]-6-oxohexanoate is sourced from PubChem (CID 57225590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).