(8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C51H60N6O9 — CID 53380579

About (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 53380579) has the molecular formula C51H60N6O9 and a molecular weight of 901.07 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 53380579
• Molecular Formula: C51H60N6O9
• Molecular Weight: 901.07 g/mol
• Exact Mass: 900.44
• IUPAC Name: (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CCCCc1ccc(C#Cc2ccc(C(=O)NCCC(=O)NC(CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(OC)c(c4)-c4cc3ccc4OC)cc2)cc1
• InChI: InChI=1S/C51H60N6O9/c1-6-7-10-33-12-14-34(15-13-33)16-17-35-18-21-37(22-19-35)48(60)53-28-26-45(58)55-41(11-8-9-27-52)50(62)57(3)46-38-23-25-44(66-5)40(31-38)39-29-36(20-24-43(39)65-4)30-42(51(63)64)56-47(59)32(2)54-49(46)61/h12-15,18-25,29,31-32,41-42,46H,6-11,26-28,30,52H2,1-5H3,(H,53,60)(H,54,61)(H,55,58)(H,56,59)(H,63,64)/t32-,41?,42-,46-/m0/s1
• InChIKey: JMHFHAJDMAPKBZ-VMFUNIKZSA-N
• XLogP: 4.68
• TPSA: 218.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.07
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 53380579) is (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCc1ccc(C#Cc2ccc(C(=O)NCCC(=O)NC(CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(OC)c(c4)-c4cc3ccc4OC)cc2)cc1.

What is the InChIKey of (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is JMHFHAJDMAPKBZ-VMFUNIKZSA-N. The full InChI is InChI=1S/C51H60N6O9/c1-6-7-10-33-12-14-34(15-13-33)16-17-35-18-21-37(22-19-35)48(60)53-28-26-45(58)55-41(11-8-9-27-52)50(62)57(3)46-38-23-25-44(66-5)40(31-38)39-29-36(20-24-43(39)65-4)30-42(51(63)64)56-47(59)32(2)54-49(46)61/h12-15,18-25,29,31-32,41-42,46H,6-11,26-28,30,52H2,1-5H3,(H,53,60)(H,54,61)(H,55,58)(H,56,59)(H,63,64)/t32-,41?,42-,46-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 901.07 g/mol, XLogP of 4.68, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[6-amino-2-[3-[[4-[2-(4-butylphenyl)ethynyl]benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dimethoxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 53380579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).