(8S,11S,14S)-14-[[4-amino-2-[[2-(4-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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

C47H58ClN11O7 — CID 171470926

About (8S,11S,14S)-14-[[4-amino-2-[[2-(4-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 171470926) has the molecular formula C47H58ClN11O7 and a molecular weight of 924.50 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[4-amino-2-[[2-(4-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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: 171470926
• Molecular Formula: C47H58ClN11O7
• Molecular Weight: 924.50 g/mol
• Exact Mass: 923.42
• IUPAC Name: (8S,11S,14S)-14-[[4-amino-2-[[2-(4-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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)NC(CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)c(Cl)c1
• InChI: InChI=1S/C47H58ClN11O7/c1-5-6-7-29-8-11-32(36(48)23-29)42-54-26-35(27(2)55-42)44(61)57-37(14-15-49)47(64)59(4)41-31-10-13-40(66-21-18-52)34(25-31)33-22-30(9-12-39(33)65-20-17-51)24-38(45(62)53-19-16-50)58-43(60)28(3)56-46(41)63/h8-13,22-23,25-26,28,37-38,41H,5-7,14-15,17-21,24,49,51-52H2,1-4H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t28-,37?,38-,41-/m0/s1
• InChIKey: OPEPDFVYDLEFSQ-NPIULNJWSA-N
• XLogP: 2.62
• TPSA: 282.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.50
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	7
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-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 171470926) is (8S,11S,14S)-14-[[4-amino-2-[[2-(4-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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)NC(CCN)C(=O)N(C)[C@@H]3C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)c(Cl)c1.

What is the InChIKey of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 OPEPDFVYDLEFSQ-NPIULNJWSA-N. The full InChI is InChI=1S/C47H58ClN11O7/c1-5-6-7-29-8-11-32(36(48)23-29)42-54-26-35(27(2)55-42)44(61)57-37(14-15-49)47(64)59(4)41-31-10-13-40(66-21-18-52)34(25-31)33-22-30(9-12-39(33)65-20-17-51)24-38(45(62)53-19-16-50)58-43(60)28(3)56-46(41)63/h8-13,22-23,25-26,28,37-38,41H,5-7,14-15,17-21,24,49,51-52H2,1-4H3,(H,53,62)(H,56,63)(H,57,61)(H,58,60)/t28-,37?,38-,41-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[4-amino-2-[[2-(4-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 924.50 g/mol, XLogP of 2.62, 18 rotatable bonds, 7 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-butyl-2-chlorophenyl)-4-methylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-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 171470926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).