butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide

C45H50ClN7O7 — CID 144633393

About butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide

butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide (PubChem CID 144633393) has the molecular formula C45H50ClN7O7 and a molecular weight of 836.39 g/mol. Its IUPAC name is butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide
• PubChem CID: 144633393
• Molecular Formula: C45H50ClN7O7
• Molecular Weight: 836.39 g/mol
• Exact Mass: 835.35
• IUPAC Name: butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide
• SMILES: CCCCN.CNC(=O)C(=O)C(C)NC(=O)C1Cc2ccc3c(c2)-c2cc(ccc2C3)C(N(C)C(=O)CNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)NCC(=O)N1
• InChI: InChI=1S/C41H39ClN6O7.C4H11N/c1-22(37(51)41(55)43-2)46-39(53)33-17-23-4-5-27-18-28-10-11-29(19-32(28)31(27)16-23)36(40(54)44-20-34(49)47-33)48(3)35(50)21-45-38(52)26-8-6-24(7-9-26)25-12-14-30(42)15-13-25;1-2-3-4-5/h4-16,19,22,33,36H,17-18,20-21H2,1-3H3,(H,43,55)(H,44,54)(H,45,52)(H,46,53)(H,47,49);2-5H2,1H3
• InChIKey: LDCHPUZQHVGQTO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 208.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.39
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide?

The IUPAC name of butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide (CID 144633393) is butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide is CCCCN.CNC(=O)C(=O)C(C)NC(=O)C1Cc2ccc3c(c2)-c2cc(ccc2C3)C(N(C)C(=O)CNC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)NCC(=O)N1.

What is the InChIKey of butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide?

The InChIKey is LDCHPUZQHVGQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClN6O7.C4H11N/c1-22(37(51)41(55)43-2)46-39(53)33-17-23-4-5-27-18-28-10-11-29(19-32(28)31(27)16-23)36(40(54)44-20-34(49)47-33)48(3)35(50)21-45-38(52)26-8-6-24(7-9-26)25-12-14-30(42)15-13-25;1-2-3-4-5/h4-16,19,22,33,36H,17-18,20-21H2,1-3H3,(H,43,55)(H,44,54)(H,45,52)(H,46,53)(H,47,49);2-5H2,1H3.

What are the key properties of butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide?

butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide has a molecular weight of 836.39 g/mol, XLogP of 3.23, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-amine;14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]-10,13-dioxo-9,12-diazatetracyclo[13.3.1.12,6.13,18]henicosa-1(18),2,4,6(21),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 144633393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).