(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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

C46H54N8O7 — CID 145311139

About (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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

(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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 145311139) has the molecular formula C46H54N8O7 and a molecular weight of 830.99 g/mol. Its IUPAC name is (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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: (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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: 145311139
• Molecular Formula: C46H54N8O7
• Molecular Weight: 830.99 g/mol
• Exact Mass: 830.41
• IUPAC Name: (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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(-c2ccc(C(=O)NCC(=O)N(C)C3C(=O)N[C@@H](C)C(=O)NC(C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1
• InChI: InChI=1S/C46H54N8O7/c1-4-5-6-30-7-10-32(11-8-30)33-12-14-34(15-13-33)44(57)51-28-41(55)54(3)42-35-16-18-40(61-24-21-49)37(27-35)36-25-31(9-17-39(36)60-23-20-48)26-38(45(58)50-22-19-47)53-43(56)29(2)52-46(42)59/h7-18,25,27,29,38,42H,4-6,20-24,26,28,48-49H2,1-3H3,(H,50,58)(H,51,57)(H,52,59)(H,53,56)/t29-,38?,42?/m0/s1
• InChIKey: PPBWHSGMJOYDOM-AQJGAPMDSA-N
• XLogP: 3.15
• TPSA: 231.00 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.99
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	6
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 (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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 (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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 145311139) is (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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 (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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 (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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(-c2ccc(C(=O)NCC(=O)N(C)C3C(=O)N[C@@H](C)C(=O)NC(C(=O)NCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1.

What is the InChIKey of (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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 PPBWHSGMJOYDOM-AQJGAPMDSA-N. The full InChI is InChI=1S/C46H54N8O7/c1-4-5-6-30-7-10-32(11-8-30)33-12-14-34(15-13-33)44(57)51-28-41(55)54(3)42-35-16-18-40(61-24-21-49)37(27-35)36-25-31(9-17-39(36)60-23-20-48)26-38(45(58)50-22-19-47)53-43(56)29(2)52-46(42)59/h7-18,25,27,29,38,42H,4-6,20-24,26,28,48-49H2,1-3H3,(H,50,58)(H,51,57)(H,52,59)(H,53,56)/t29-,38?,42?/m0/s1.

What are the key properties of (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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?

(11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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 830.99 g/mol, XLogP of 3.15, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-3,18-bis(2-aminoethoxy)-14-[[2-[[4-(4-butylphenyl)benzoyl]amino]acetyl]-methylamino]-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 145311139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).