(8S,11S,14S)-14-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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

C46H54N6O9 — CID 53380379

About (8S,11S,14S)-14-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 53380379) has the molecular formula C46H54N6O9 and a molecular weight of 834.97 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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: 53380379
• Molecular Formula: C46H54N6O9
• Molecular Weight: 834.97 g/mol
• Exact Mass: 834.40
• IUPAC Name: (8S,11S,14S)-14-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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: CCCc1ccc(-c2ccc(C(=O)NCCC(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1
• InChI: InChI=1S/C46H54N6O9/c1-4-7-28-9-12-30(13-10-28)31-14-16-32(17-15-31)43(57)48-23-21-40(55)50-36(8-5-6-22-47)45(59)52(3)41-33-18-20-39(54)35(26-33)34-24-29(11-19-38(34)53)25-37(46(60)61)51-42(56)27(2)49-44(41)58/h9-20,24,26-27,36-37,41,53-54H,4-8,21-23,25,47H2,1-3H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)/t27-,36+,37-,41-/m0/s1
• InChIKey: KJGOTOHYGXMXTA-MOMKPNDBSA-N
• XLogP: 3.95
• TPSA: 240.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.97
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 53380379) is (8S,11S,14S)-14-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 CCCc1ccc(-c2ccc(C(=O)NCCC(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc4ccc(O)c(c4)-c4cc3ccc4O)cc2)cc1.

What is the InChIKey of (8S,11S,14S)-14-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 KJGOTOHYGXMXTA-MOMKPNDBSA-N. The full InChI is InChI=1S/C46H54N6O9/c1-4-7-28-9-12-30(13-10-28)31-14-16-32(17-15-31)43(57)48-23-21-40(55)50-36(8-5-6-22-47)45(59)52(3)41-33-18-20-39(54)35(26-33)34-24-29(11-19-38(34)53)25-37(46(60)61)51-42(56)27(2)49-44(41)58/h9-20,24,26-27,36-37,41,53-54H,4-8,21-23,25,47H2,1-3H3,(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)/t27-,36+,37-,41-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 834.97 g/mol, XLogP of 3.95, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2R)-6-amino-2-[3-[[4-(4-propylphenyl)benzoyl]amino]propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 53380379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).