(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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

C45H54N10O7 — CID 155051220

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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 155051220) has the molecular formula C45H54N10O7 and a molecular weight of 846.99 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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: 155051220
• Molecular Formula: C45H54N10O7
• Molecular Weight: 846.99 g/mol
• Exact Mass: 846.42
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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: CCCCc1ccc(-c2ncc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(O)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1
• InChI: InChI=1S/C45H54N10O7/c1-5-6-7-28-8-11-30(12-9-28)40-50-25-34(26(2)51-40)42(58)53-35(16-17-46)45(61)55(4)39-31-13-15-38(62-21-19-48)33(24-31)32-22-29(10-14-37(32)56)23-36(43(59)49-20-18-47)54-41(57)27(3)52-44(39)60/h8-15,22,24-25,27,35-36,39,56H,5-7,16-17,19-21,23,46,48H2,1-4H3,(H,49,59)(H,52,60)(H,53,58)(H,54,57)/t27-,35-,36-,39-/m0/s1
• InChIKey: DNYGHUZMFWDCRC-WPQMSWBKSA-N
• XLogP: 2.34
• TPSA: 267.78 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.99
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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 155051220) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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 CCCCc1ccc(-c2ncc(C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(O)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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 DNYGHUZMFWDCRC-WPQMSWBKSA-N. The full InChI is InChI=1S/C45H54N10O7/c1-5-6-7-28-8-11-30(12-9-28)40-50-25-34(26(2)51-40)42(58)53-35(16-17-46)45(61)55(4)39-31-13-15-38(62-21-19-48)33(24-31)32-22-29(10-14-37(32)56)23-36(43(59)49-20-18-47)54-41(57)27(3)52-44(39)60/h8-15,22,24-25,27,35-36,39,56H,5-7,16-17,19-21,23,46,48H2,1-4H3,(H,49,59)(H,52,60)(H,53,58)(H,54,57)/t27-,35-,36-,39-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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 846.99 g/mol, XLogP of 2.34, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-butylphenyl)-4-methylpyrimidine-5-carbonyl]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 155051220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).