(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C50H65N7O11 — CID 157314799

About (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 157314799) has the molecular formula C50H65N7O11 and a molecular weight of 940.11 g/mol. Its IUPAC name is (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 157314799
• Molecular Formula: C50H65N7O11
• Molecular Weight: 940.11 g/mol
• Exact Mass: 939.47
• IUPAC Name: (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[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/C50H65N7O11/c1-26-16-40(61)44(57(7)48(64)31(14-15-51)20-39(60)43-27(2)54-46(55-28(43)3)30-9-11-33(12-10-30)50(4,5)6)32-19-37(45(62)42(21-32)68-25-35(59)23-53)36-17-29(18-38(49(65)66)56-47(26)63)8-13-41(36)67-24-34(58)22-52/h8-13,17,19,21,26,31,34-35,38,44,58-59,62H,14-16,18,20,22-25,51-53H2,1-7H3,(H,56,63)(H,65,66)/t26-,31-,34-,35-,38+,44+/m1/s1
• InChIKey: BDLUFLXSGXBFDO-RSHQOLLQSA-N
• XLogP: 3.29
• TPSA: 303.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.11
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 157314799) is (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[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,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[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,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is BDLUFLXSGXBFDO-RSHQOLLQSA-N. The full InChI is InChI=1S/C50H65N7O11/c1-26-16-40(61)44(57(7)48(64)31(14-15-51)20-39(60)43-27(2)54-46(55-28(43)3)30-9-11-33(12-10-30)50(4,5)6)32-19-37(45(62)42(21-32)68-25-35(59)23-53)36-17-29(18-38(49(65)66)56-47(26)63)8-13-41(36)67-24-34(58)22-52/h8-13,17,19,21,26,31,34-35,38,44,58-59,62H,14-16,18,20,22-25,51-53H2,1-7H3,(H,56,63)(H,65,66)/t26-,31-,34-,35-,38+,44+/m1/s1.

What are the key properties of (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 940.11 g/mol, XLogP of 3.29, 17 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-18-hydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 157314799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).