(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;propan-1-amine

C49H63N9O7 — CID 145311138

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;propan-1-amine

(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;propan-1-amine (PubChem CID 145311138) has the molecular formula C49H63N9O7 and a molecular weight of 890.10 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;propan-1-amine.

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;propan-1-amine
• PubChem CID: 145311138
• Molecular Formula: C49H63N9O7
• Molecular Weight: 890.10 g/mol
• Exact Mass: 889.49
• 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;propan-1-amine
• 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.CCCN
• InChI: InChI=1S/C46H54N8O7.C3H9N/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;1-2-3-4/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);2-4H2,1H3/t29-,38?,42?;/m0./s1
• InChIKey: QVQGOGZOGOQVSN-CRWKGFSFSA-N
• XLogP: 3.51
• TPSA: 257.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.10
LogP ≤ 5	3.51
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 (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;propan-1-amine?

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;propan-1-amine (CID 145311138) 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;propan-1-amine.

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;propan-1-amine?

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;propan-1-amine 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.CCCN.

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;propan-1-amine?

The InChIKey is QVQGOGZOGOQVSN-CRWKGFSFSA-N. The full InChI is InChI=1S/C46H54N8O7.C3H9N/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;1-2-3-4/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);2-4H2,1H3/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;propan-1-amine?

(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;propan-1-amine has a molecular weight of 890.10 g/mol, XLogP of 3.51, 17 rotatable bonds, 7 hydrogen bond donors, and 11 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;propan-1-amine is sourced from PubChem (CID 145311138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).