butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide

C42H48ClN7O9S — CID 144964654

About butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide

butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide (PubChem CID 144964654) has the molecular formula C42H48ClN7O9S and a molecular weight of 862.41 g/mol. Its IUPAC name is butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide
• PubChem CID: 144964654
• Molecular Formula: C42H48ClN7O9S
• Molecular Weight: 862.41 g/mol
• Exact Mass: 861.29
• IUPAC Name: butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide
• SMILES: CCCCN.CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CS(N)(=O)=O)Cc2ccc(O)c(c2)-c2cccc1c2
• InChI: InChI=1S/C38H37ClN6O9S.C4H11N/c1-45(34(49)20-43-36(50)25-8-6-23(7-9-25)24-10-12-28(39)13-11-24)35-27-4-2-3-26(17-27)30-15-22(5-14-32(30)47)16-31(44-33(48)19-42-38(35)52)37(51)41-18-29(46)21-55(40,53)54;1-2-3-4-5/h2-15,17,31,35,47H,16,18-21H2,1H3,(H,41,51)(H,42,52)(H,43,50)(H,44,48)(H2,40,53,54);2-5H2,1H3
• InChIKey: UGHJJBXGUPMNNJ-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 260.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.41
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide?

The IUPAC name of butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide (CID 144964654) is butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide.

What is the SMILES notation for butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide?

The canonical SMILES for butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide is CCCCN.CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CS(N)(=O)=O)Cc2ccc(O)c(c2)-c2cccc1c2.

What is the InChIKey of butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide?

The InChIKey is UGHJJBXGUPMNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37ClN6O9S.C4H11N/c1-45(34(49)20-43-36(50)25-8-6-23(7-9-25)24-10-12-28(39)13-11-24)35-27-4-2-3-26(17-27)30-15-22(5-14-32(30)47)16-31(44-33(48)19-42-38(35)52)37(51)41-18-29(46)21-55(40,53)54;1-2-3-4-5/h2-15,17,31,35,47H,16,18-21H2,1H3,(H,41,51)(H,42,52)(H,43,50)(H,44,48)(H2,40,53,54);2-5H2,1H3.

What are the key properties of butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide?

butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide has a molecular weight of 862.41 g/mol, XLogP of 2.19, 12 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-3-hydroxy-10,13-dioxo-N-(2-oxo-3-sulfamoylpropyl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxamide is sourced from PubChem (CID 144964654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).