(8S,11R,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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

C49H63N7O11 — CID 159738714

About (8S,11R,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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 159738714) has the molecular formula C49H63N7O11 and a molecular weight of 926.08 g/mol. Its IUPAC name is (8S,11R,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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: 159738714
• Molecular Formula: C49H63N7O11
• Molecular Weight: 926.08 g/mol
• Exact Mass: 925.46
• IUPAC Name: (8S,11R,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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](CN)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/C49H63N7O11/c1-25-14-39(60)43(56(7)47(63)31(20-50)18-38(59)42-26(2)53-45(54-27(42)3)29-9-11-32(12-10-29)49(4,5)6)30-17-36(44(61)41(19-30)67-24-34(58)22-52)35-15-28(16-37(48(64)65)55-46(25)62)8-13-40(35)66-23-33(57)21-51/h8-13,15,17,19,25,31,33-34,37,43,57-58,61H,14,16,18,20-24,50-52H2,1-7H3,(H,55,62)(H,64,65)/t25-,31+,33-,34-,37+,43+/m1/s1
• InChIKey: NCEAJMWMFWLBBP-UAXQIVHGSA-N
• XLogP: 2.90
• TPSA: 303.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.08
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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 159738714) is (8S,11R,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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](CN)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)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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 NCEAJMWMFWLBBP-UAXQIVHGSA-N. The full InChI is InChI=1S/C49H63N7O11/c1-25-14-39(60)43(56(7)47(63)31(20-50)18-38(59)42-26(2)53-45(54-27(42)3)29-9-11-32(12-10-29)49(4,5)6)30-17-36(44(61)41(19-30)67-24-34(58)22-52)35-15-28(16-37(48(64)65)55-46(25)62)8-13-40(35)66-23-33(57)21-51/h8-13,15,17,19,25,31,33-34,37,43,57-58,61H,14,16,18,20-24,50-52H2,1-7H3,(H,55,62)(H,64,65)/t25-,31+,33-,34-,37+,43+/m1/s1.

What are the key properties of (8S,11R,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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 926.08 g/mol, XLogP of 2.90, 16 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,14S)-3,17-bis[(2R)-3-amino-2-hydroxypropoxy]-14-[[(2S)-2-(aminomethyl)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-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 159738714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).