(8S,11S,14S)-14-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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

C47H57N9O10 — CID 167048405

About (8S,11S,14S)-14-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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 167048405) has the molecular formula C47H57N9O10 and a molecular weight of 908.03 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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: 167048405
• Molecular Formula: C47H57N9O10
• Molecular Weight: 908.03 g/mol
• Exact Mass: 907.42
• IUPAC Name: (8S,11S,14S)-14-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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: Cc1c(C#N)c(-c2ccc(C(C)(C)C)cc2)nc(N)c1C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCCN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O
• InChI: InChI=1S/C47H57N9O10/c1-24-33(21-50)39(27-9-11-29(12-10-27)47(3,4)5)55-42(51)38(24)44(61)52-22-37(58)56(6)40-28-18-32(41(59)36(19-28)66-23-30(57)20-49)31-16-26(8-13-35(31)65-15-7-14-48)17-34(46(63)64)54-43(60)25(2)53-45(40)62/h8-13,16,18-19,25,30,34,40,57,59H,7,14-15,17,20,22-23,48-49H2,1-6H3,(H2,51,55)(H,52,61)(H,53,62)(H,54,60)(H,63,64)/t25-,30+,34-,40-/m0/s1
• InChIKey: FJHDWXMJOVVAKI-DAKFAJFYSA-N
• XLogP: 2.17
• TPSA: 318.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.03
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

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-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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 167048405) is (8S,11S,14S)-14-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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 Cc1c(C#N)c(-c2ccc(C(C)(C)C)cc2)nc(N)c1C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OCCCN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O.

What is the InChIKey of (8S,11S,14S)-14-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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 FJHDWXMJOVVAKI-DAKFAJFYSA-N. The full InChI is InChI=1S/C47H57N9O10/c1-24-33(21-50)39(27-9-11-29(12-10-27)47(3,4)5)55-42(51)38(24)44(61)52-22-37(58)56(6)40-28-18-32(41(59)36(19-28)66-23-30(57)20-49)31-16-26(8-13-35(31)65-15-7-14-48)17-34(46(63)64)54-43(60)25(2)53-45(40)62/h8-13,16,18-19,25,30,34,40,57,59H,7,14-15,17,20,22-23,48-49H2,1-6H3,(H2,51,55)(H,52,61)(H,53,62)(H,54,60)(H,63,64)/t25-,30+,34-,40-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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 908.03 g/mol, XLogP of 2.17, 14 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[2-[[2-amino-6-(4-tert-butylphenyl)-5-cyano-4-methylpyridine-3-carbonyl]amino]acetyl]-methylamino]-17-[(2R)-3-amino-2-hydroxypropoxy]-3-(3-aminopropoxy)-18-hydroxy-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 167048405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).