N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide

C43H53N7O7 — CID 156561073

About N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide

N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide (PubChem CID 156561073) has the molecular formula C43H53N7O7 and a molecular weight of 779.94 g/mol. Its IUPAC name is N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide
• PubChem CID: 156561073
• Molecular Formula: C43H53N7O7
• Molecular Weight: 779.94 g/mol
• Exact Mass: 779.40
• IUPAC Name: N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C43H53N7O7/c1-23-17-27-9-16-35(57-22-31(51)20-44)33(18-27)32-19-29(12-15-34(32)52)38(42(56)49-26(4)40(54)46-23)50(8)36(53)21-45-41(55)37-24(2)47-39(48-25(37)3)28-10-13-30(14-11-28)43(5,6)7/h9-16,18-19,23,26,31,38,51-52H,17,20-22,44H2,1-8H3,(H,45,55)(H,46,54)(H,49,56)/t23-,26+,31-,38+/m1/s1
• InChIKey: OYFUWZGKENNNLU-IPKIGKEHSA-N
• XLogP: 3.62
• TPSA: 209.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.94
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide?

The IUPAC name of N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide (CID 156561073) is N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide.

What is the SMILES notation for N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide?

The canonical SMILES for N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C)Cc2ccc(OC[C@H](O)CN)c(c2)-c2cc1ccc2O.

What is the InChIKey of N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide?

The InChIKey is OYFUWZGKENNNLU-IPKIGKEHSA-N. The full InChI is InChI=1S/C43H53N7O7/c1-23-17-27-9-16-35(57-22-31(51)20-44)33(18-27)32-19-29(12-15-34(32)52)38(42(56)49-26(4)40(54)46-23)50(8)36(53)21-45-41(55)37-24(2)47-39(48-25(37)3)28-10-13-30(14-11-28)43(5,6)7/h9-16,18-19,23,26,31,38,51-52H,17,20-22,44H2,1-8H3,(H,45,55)(H,46,54)(H,49,56)/t23-,26+,31-,38+/m1/s1.

What are the key properties of N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide?

N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide has a molecular weight of 779.94 g/mol, XLogP of 3.62, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(7S,10S,13R)-18-[(2R)-3-amino-2-hydroxypropoxy]-3-hydroxy-10,13-dimethyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-methylamino]-2-oxoethyl]-2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carboxamide is sourced from PubChem (CID 156561073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).