(8S,11S,14S)-14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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

C48H58N8O7 — CID 171470781

About (8S,11S,14S)-14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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 171470781) has the molecular formula C48H58N8O7 and a molecular weight of 859.04 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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: 171470781
• Molecular Formula: C48H58N8O7
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.44
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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: Cc1cc(-c2ccc(C(C)(C)C)cc2)cc(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(O)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C48H58N8O7/c1-27-22-33(31-9-12-34(13-10-31)48(4,5)6)23-28(2)41(27)45(60)54-37(16-17-49)47(62)56(7)42-32-11-15-40(63-21-19-51)36(26-32)35-24-30(8-14-39(35)57)25-38(44(59)52-20-18-50)55-43(58)29(3)53-46(42)61/h8-15,22-24,26,29,37-38,42,57H,16-17,19-21,25,49,51H2,1-7H3,(H,52,59)(H,53,61)(H,54,60)(H,55,58)/t29-,37?,38-,42-/m0/s1
• InChIKey: IXOWOUFXMJPZQX-IXSITSQVSA-N
• XLogP: 3.81
• TPSA: 242.00 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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 171470781) is (8S,11S,14S)-14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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 Cc1cc(-c2ccc(C(C)(C)C)cc2)cc(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(O)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (8S,11S,14S)-14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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 IXOWOUFXMJPZQX-IXSITSQVSA-N. The full InChI is InChI=1S/C48H58N8O7/c1-27-22-33(31-9-12-34(13-10-31)48(4,5)6)23-28(2)41(27)45(60)54-37(16-17-49)47(62)56(7)42-32-11-15-40(63-21-19-51)36(26-32)35-24-30(8-14-39(35)57)25-38(44(59)52-20-18-50)55-43(58)29(3)53-46(42)61/h8-15,22-24,26,29,37-38,42,57H,16-17,19-21,25,49,51H2,1-7H3,(H,52,59)(H,53,61)(H,54,60)(H,55,58)/t29-,37?,38-,42-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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 859.04 g/mol, XLogP of 3.81, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[4-amino-2-[[4-(4-tert-butylphenyl)-2,6-dimethylbenzoyl]amino]butanoyl]-methylamino]-18-(2-aminoethoxy)-N-(cyanomethyl)-3-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 171470781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).