14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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

C47H64N10O7 — CID 156535085

About 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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

14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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 156535085) has the molecular formula C47H64N10O7 and a molecular weight of 881.09 g/mol. Its IUPAC name is 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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: 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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: 156535085
• Molecular Formula: C47H64N10O7
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.50
• IUPAC Name: 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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: CC1NC(=O)C(N(C)C(=O)C(CCN)NC(=O)N2CCC(c3ccc(C(C)(C)C)cc3)CC2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)NCC#N)NC1=O
• InChI: InChI=1S/C47H64N10O7/c1-29-42(58)54-38(43(59)52-21-18-49)27-30-6-12-39(63-24-19-50)35(26-30)36-28-33(9-13-40(36)64-25-20-51)41(44(60)53-29)56(5)45(61)37(14-17-48)55-46(62)57-22-15-32(16-23-57)31-7-10-34(11-8-31)47(2,3)4/h6-13,26,28-29,32,37-38,41H,14-17,19-25,27,48,50-51H2,1-5H3,(H,52,59)(H,53,60)(H,54,58)(H,55,62)
• InChIKey: WGUHIZQQERMYDL-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 260.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.09
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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 156535085) is 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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 CC1NC(=O)C(N(C)C(=O)C(CCN)NC(=O)N2CCC(c3ccc(C(C)(C)C)cc3)CC2)c2ccc(OCCN)c(c2)-c2cc(ccc2OCCN)CC(C(=O)NCC#N)NC1=O.

What is the InChIKey of 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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 WGUHIZQQERMYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64N10O7/c1-29-42(58)54-38(43(59)52-21-18-49)27-30-6-12-39(63-24-19-50)35(26-30)36-28-33(9-13-40(36)64-25-20-51)41(44(60)53-29)56(5)45(61)37(14-17-48)55-46(62)57-22-15-32(16-23-57)31-7-10-34(11-8-31)47(2,3)4/h6-13,26,28-29,32,37-38,41H,14-17,19-25,27,48,50-51H2,1-5H3,(H,52,59)(H,53,60)(H,54,58)(H,55,62).

What are the key properties of 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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?

14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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 881.09 g/mol, XLogP of 2.32, 14 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[4-amino-2-[[4-(4-tert-butylphenyl)piperidine-1-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 156535085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).