(8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4-(2-aminoethoxy)-3,18-dihydroxy-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

C44H54N8O9 — CID 162689546

About (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4-(2-aminoethoxy)-3,18-dihydroxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4-(2-aminoethoxy)-3,18-dihydroxy-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 162689546) has the molecular formula C44H54N8O9 and a molecular weight of 838.96 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]-4-(2-aminoethoxy)-3,18-dihydroxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4-(2-aminoethoxy)-3,18-dihydroxy-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: 162689546
• Molecular Formula: C44H54N8O9
• Molecular Weight: 838.96 g/mol
• Exact Mass: 838.40
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4-(2-aminoethoxy)-3,18-dihydroxy-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: 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)O)Cc2cc(OCCN)c(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C44H54N8O9/c1-22-35(23(2)48-38(47-22)26-8-11-28(12-9-26)44(4,5)6)40(56)50-31(14-15-45)42(58)52(7)36-27-10-13-33(53)29(21-27)30-18-25(20-34(37(30)54)61-17-16-46)19-32(43(59)60)51-39(55)24(3)49-41(36)57/h8-13,18,20-21,24,31-32,36,53-54H,14-17,19,45-46H2,1-7H3,(H,49,57)(H,50,56)(H,51,55)(H,59,60)/t24-,31?,32-,36-/m0/s1
• InChIKey: MTVRFQCYWOITFD-BQNVKNAXSA-N
• XLogP: 2.75
• TPSA: 272.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.96
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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]-4-(2-aminoethoxy)-3,18-dihydroxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4-(2-aminoethoxy)-3,18-dihydroxy-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 162689546) is (8S,11S,14S)-14-[[4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4-(2-aminoethoxy)-3,18-dihydroxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4-(2-aminoethoxy)-3,18-dihydroxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4-(2-aminoethoxy)-3,18-dihydroxy-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 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)O)Cc2cc(OCCN)c(O)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]-4-(2-aminoethoxy)-3,18-dihydroxy-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 MTVRFQCYWOITFD-BQNVKNAXSA-N. The full InChI is InChI=1S/C44H54N8O9/c1-22-35(23(2)48-38(47-22)26-8-11-28(12-9-26)44(4,5)6)40(56)50-31(14-15-45)42(58)52(7)36-27-10-13-33(53)29(21-27)30-18-25(20-34(37(30)54)61-17-16-46)19-32(43(59)60)51-39(55)24(3)49-41(36)57/h8-13,18,20-21,24,31-32,36,53-54H,14-17,19,45-46H2,1-7H3,(H,49,57)(H,50,56)(H,51,55)(H,59,60)/t24-,31?,32-,36-/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]-4-(2-aminoethoxy)-3,18-dihydroxy-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-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-4-(2-aminoethoxy)-3,18-dihydroxy-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 838.96 g/mol, XLogP of 2.75, 11 rotatable bonds, 8 hydrogen bond donors, and 12 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]-4-(2-aminoethoxy)-3,18-dihydroxy-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 162689546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).