(11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid

C41H42ClN5O7 — CID 90184460

About (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid

(11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid (PubChem CID 90184460) has the molecular formula C41H42ClN5O7 and a molecular weight of 752.27 g/mol. Its IUPAC name is (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid.

Molecular Properties

• Compound Name: (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid
• PubChem CID: 90184460
• Molecular Formula: C41H42ClN5O7
• Molecular Weight: 752.27 g/mol
• Exact Mass: 751.28
• IUPAC Name: (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid
• SMILES: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc3c(c2)-c2cc(ccc2OC3)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C41H42ClN5O7/c1-23-37(48)46-34(41(52)53)20-24-6-17-35-32(19-24)31-21-28(11-12-29(31)22-54-35)36(39(50)44-23)47(2)40(51)33(5-3-4-18-43)45-38(49)27-9-7-25(8-10-27)26-13-15-30(42)16-14-26/h6-17,19,21,23,33-34,36H,3-5,18,20,22,43H2,1-2H3,(H,44,50)(H,45,49)(H,46,48)(H,52,53)/t23-,33-,34-,36-/m0/s1
• InChIKey: VMKTUWXYFNBFNV-MCIRCHENSA-N
• XLogP: 4.62
• TPSA: 180.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.27
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid?

The IUPAC name of (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid (CID 90184460) is (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid.

What is the SMILES notation for (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid?

The canonical SMILES for (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid is C[C@@H]1NC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)NC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc3c(c2)-c2cc(ccc2OC3)C[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid?

The InChIKey is VMKTUWXYFNBFNV-MCIRCHENSA-N. The full InChI is InChI=1S/C41H42ClN5O7/c1-23-37(48)46-34(41(52)53)20-24-6-17-35-32(19-24)31-21-28(11-12-29(31)22-54-35)36(39(50)44-23)47(2)40(51)33(5-3-4-18-43)45-38(49)27-9-7-25(8-10-27)26-13-15-30(42)16-14-26/h6-17,19,21,23,33-34,36H,3-5,18,20,22,43H2,1-2H3,(H,44,50)(H,45,49)(H,46,48)(H,52,53)/t23-,33-,34-,36-/m0/s1.

What are the key properties of (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid?

(11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid has a molecular weight of 752.27 g/mol, XLogP of 4.62, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11S,14S,17S)-11-[[(2S)-6-amino-2-[[4-(4-chlorophenyl)benzoyl]amino]hexanoyl]-methylamino]-14-methyl-12,15-dioxo-5-oxa-13,16-diazatetracyclo[8.8.4.04,20.07,21]docosa-1(19),2,4(20),7(21),8,10(22)-hexaene-17-carboxylic acid is sourced from PubChem (CID 90184460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).