(8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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

C47H59ClN8O10 — CID 155732060

About (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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 155732060) has the molecular formula C47H59ClN8O10 and a molecular weight of 931.49 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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: 155732060
• Molecular Formula: C47H59ClN8O10
• Molecular Weight: 931.49 g/mol
• Exact Mass: 930.40
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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: CC[C@H](NC(=O)c1c(Cl)cc(-c2ccc(C(C)(C)C)cc2)nc1N)C(=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/C47H59ClN8O10/c1-7-33(54-43(60)38-32(48)21-34(53-41(38)51)26-10-12-28(13-11-26)47(3,4)5)45(62)56(6)39-27-19-31(40(58)37(20-27)66-23-29(57)22-50)30-17-25(9-14-36(30)65-16-8-15-49)18-35(46(63)64)55-42(59)24(2)52-44(39)61/h9-14,17,19-21,24,29,33,35,39,57-58H,7-8,15-16,18,22-23,49-50H2,1-6H3,(H2,51,53)(H,52,61)(H,54,60)(H,55,59)(H,63,64)/t24-,29+,33-,35-,39-/m0/s1
• InChIKey: FVVAKFYCFJQKSM-FQBAAOTASA-N
• XLogP: 3.42
• TPSA: 294.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.49
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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 155732060) is (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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 CC[C@H](NC(=O)c1c(Cl)cc(-c2ccc(C(C)(C)C)cc2)nc1N)C(=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-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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 FVVAKFYCFJQKSM-FQBAAOTASA-N. The full InChI is InChI=1S/C47H59ClN8O10/c1-7-33(54-43(60)38-32(48)21-34(53-41(38)51)26-10-12-28(13-11-26)47(3,4)5)45(62)56(6)39-27-19-31(40(58)37(20-27)66-23-29(57)22-50)30-17-25(9-14-36(30)65-16-8-15-49)18-35(46(63)64)55-42(59)24(2)52-44(39)61/h9-14,17,19-21,24,29,33,35,39,57-58H,7-8,15-16,18,22-23,49-50H2,1-6H3,(H2,51,53)(H,52,61)(H,54,60)(H,55,59)(H,63,64)/t24-,29+,33-,35-,39-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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 931.49 g/mol, XLogP of 3.42, 15 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-chloropyridine-3-carbonyl]amino]butanoyl]-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 155732060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).