(8S,11S,14S)-14-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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

C47H60F2N10O11 — CID 155338168

About (8S,11S,14S)-14-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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 155338168) has the molecular formula C47H60F2N10O11 and a molecular weight of 979.05 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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: 155338168
• Molecular Formula: C47H60F2N10O11
• Molecular Weight: 979.05 g/mol
• Exact Mass: 978.44
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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: C[C@@H]1NC(=O)[C@@H](N(C)C(=O)C(CCN)NC(=O)c2c(N)nc(-c3ccc(C(C)(C)C)cc3)nc2C(F)F)c2cc(OCC(O)CN)c(O)c(c2)-c2cc(ccc2OCC(O)CN)C[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C47H60F2N10O11/c1-22-42(63)56-32(46(67)68)15-23-6-11-33(69-20-27(60)18-51)29(14-23)30-16-25(17-34(38(30)62)70-21-28(61)19-52)37(44(65)54-22)59(5)45(66)31(12-13-50)55-43(64)35-36(39(48)49)57-41(58-40(35)53)24-7-9-26(10-8-24)47(2,3)4/h6-11,14,16-17,22,27-28,31-32,37,39,60-62H,12-13,15,18-21,50-52H2,1-5H3,(H,54,65)(H,55,64)(H,56,63)(H,67,68)(H2,53,57,58)/t22-,27?,28?,31?,32-,37-/m0/s1
• InChIKey: INURWVACICFCDB-HSBNCEIHSA-N
• XLogP: 1.01
• TPSA: 353.92 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.05
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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 155338168) is (8S,11S,14S)-14-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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 C[C@@H]1NC(=O)[C@@H](N(C)C(=O)C(CCN)NC(=O)c2c(N)nc(-c3ccc(C(C)(C)C)cc3)nc2C(F)F)c2cc(OCC(O)CN)c(O)c(c2)-c2cc(ccc2OCC(O)CN)C[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (8S,11S,14S)-14-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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 INURWVACICFCDB-HSBNCEIHSA-N. The full InChI is InChI=1S/C47H60F2N10O11/c1-22-42(63)56-32(46(67)68)15-23-6-11-33(69-20-27(60)18-51)29(14-23)30-16-25(17-34(38(30)62)70-21-28(61)19-52)37(44(65)54-22)59(5)45(66)31(12-13-50)55-43(64)35-36(39(48)49)57-41(58-40(35)53)24-7-9-26(10-8-24)47(2,3)4/h6-11,14,16-17,22,27-28,31-32,37,39,60-62H,12-13,15,18-21,50-52H2,1-5H3,(H,54,65)(H,55,64)(H,56,63)(H,67,68)(H2,53,57,58)/t22-,27?,28?,31?,32-,37-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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 979.05 g/mol, XLogP of 1.01, 17 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[4-amino-2-(4-tert-butylphenyl)-6-(difluoromethyl)pyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,17-bis(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 155338168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).