(8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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

C47H62N10O13S — CID 155365391

About (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 155365391) has the molecular formula C47H62N10O13S and a molecular weight of 1007.14 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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: 155365391
• Molecular Formula: C47H62N10O13S
• Molecular Weight: 1007.14 g/mol
• Exact Mass: 1006.42
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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: Cc1cc(-c2ccc(C(C)(C)C)cc2)nc(N)c1C(=O)N[C@@H](CNS(N)(=O)=O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1cc(OC[C@H](O)CN)c2O
• InChI: InChI=1S/C47H62N10O13S/c1-23-13-33(26-8-10-28(11-9-26)47(3,4)5)54-41(50)38(23)43(62)56-35(20-52-71(51,67)68)45(64)57(6)39-27-16-32(40(60)37(17-27)70-22-30(59)19-49)31-14-25(7-12-36(31)69-21-29(58)18-48)15-34(46(65)66)55-42(61)24(2)53-44(39)63/h7-14,16-17,24,29-30,34-35,39,52,58-60H,15,18-22,48-49H2,1-6H3,(H2,50,54)(H,53,63)(H,55,61)(H,56,62)(H,65,66)(H2,51,67,68)/t24-,29+,30+,34-,35-,39-/m0/s1
• InChIKey: GJKGGECJWMZYJG-VYGNMUDNSA-N
• XLogP: -0.57
• TPSA: 387.20 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.14
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 155365391) is (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 Cc1cc(-c2ccc(C(C)(C)C)cc2)nc(N)c1C(=O)N[C@@H](CNS(N)(=O)=O)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)Cc2ccc(OC[C@H](O)CN)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-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 GJKGGECJWMZYJG-VYGNMUDNSA-N. The full InChI is InChI=1S/C47H62N10O13S/c1-23-13-33(26-8-10-28(11-9-26)47(3,4)5)54-41(50)38(23)43(62)56-35(20-52-71(51,67)68)45(64)57(6)39-27-16-32(40(60)37(17-27)70-22-30(59)19-49)31-14-25(7-12-36(31)69-21-29(58)18-48)15-34(46(65)66)55-42(61)24(2)53-44(39)63/h7-14,16-17,24,29-30,34-35,39,52,58-60H,15,18-22,48-49H2,1-6H3,(H2,50,54)(H,53,63)(H,55,61)(H,56,62)(H,65,66)(H2,51,67,68)/t24-,29+,30+,34-,35-,39-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-2-[[2-amino-6-(4-tert-butylphenyl)-4-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 1007.14 g/mol, XLogP of -0.57, 17 rotatable bonds, 12 hydrogen bond donors, and 16 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-methylpyridine-3-carbonyl]amino]-3-(sulfamoylamino)propanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-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 155365391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).