(8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide

C47H58N10O8 — CID 171471078

About (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide

(8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide (PubChem CID 171471078) has the molecular formula C47H58N10O8 and a molecular weight of 891.04 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide
• PubChem CID: 171471078
• Molecular Formula: C47H58N10O8
• Molecular Weight: 891.04 g/mol
• Exact Mass: 890.44
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)NC(CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCC(N)CO)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C47H58N10O8/c1-25-39(26(2)53-41(52-25)29-9-12-31(13-10-29)47(4,5)6)44(62)55-35(16-17-48)46(64)57(7)40-30-11-14-37(59)33(22-30)34-20-28(8-15-38(34)65-24-32(50)23-58)21-36(43(61)51-19-18-49)56-42(60)27(3)54-45(40)63/h8-15,20,22,27,32,35-36,40,58-59H,16-17,19,21,23-24,48,50H2,1-7H3,(H,51,61)(H,54,63)(H,55,62)(H,56,60)/t27-,32?,35?,36-,40-/m0/s1
• InChIKey: KSFYRWSGDITVGU-KVAUWKFSSA-N
• XLogP: 1.96
• TPSA: 288.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.04
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide?

The IUPAC name of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide (CID 171471078) is (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide.

What is the SMILES notation for (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide?

The canonical SMILES for (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)NC(CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCC(N)CO)c(c2)-c2cc1ccc2O.

What is the InChIKey of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide?

The InChIKey is KSFYRWSGDITVGU-KVAUWKFSSA-N. The full InChI is InChI=1S/C47H58N10O8/c1-25-39(26(2)53-41(52-25)29-9-12-31(13-10-29)47(4,5)6)44(62)55-35(16-17-48)46(64)57(7)40-30-11-14-37(59)33(22-30)34-20-28(8-15-38(34)65-24-32(50)23-58)21-36(43(61)51-19-18-49)56-42(60)27(3)54-45(40)63/h8-15,20,22,27,32,35-36,40,58-59H,16-17,19,21,23-24,48,50H2,1-7H3,(H,51,61)(H,54,63)(H,55,62)(H,56,60)/t27-,32?,35?,36-,40-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide?

(8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide has a molecular weight of 891.04 g/mol, XLogP of 1.96, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(2-amino-3-hydroxypropoxy)-N-(cyanomethyl)-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-carboxamide is sourced from PubChem (CID 171471078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).