butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C45H50Cl2N6O7 — CID 144964817

About butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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 144964817) has the molecular formula C45H50Cl2N6O7 and a molecular weight of 857.84 g/mol. Its IUPAC name is butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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: butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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: 144964817
• Molecular Formula: C45H50Cl2N6O7
• Molecular Weight: 857.84 g/mol
• Exact Mass: 856.31
• IUPAC Name: butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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: CCCCN.CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CCl)Cc2ccc(O)c(c2)-c2cc1ccc2C1CC1
• InChI: InChI=1S/C41H39Cl2N5O7.C4H11N/c1-48(37(52)22-46-39(53)27-7-3-24(4-8-27)25-9-12-29(43)13-10-25)38-28-11-14-31(26-5-6-26)32(18-28)33-16-23(2-15-35(33)50)17-34(40(54)44-20-30(49)19-42)47-36(51)21-45-41(38)55;1-2-3-4-5/h2-4,7-16,18,26,34,38,50H,5-6,17,19-22H2,1H3,(H,44,54)(H,45,55)(H,46,53)(H,47,51);2-5H2,1H3
• InChIKey: SWAKKBGNMOBUNY-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 200.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.84
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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 butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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 144964817) is butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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 butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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 butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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 CCCCN.CN(C(=O)CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CCl)Cc2ccc(O)c(c2)-c2cc1ccc2C1CC1.

What is the InChIKey of butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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 SWAKKBGNMOBUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39Cl2N5O7.C4H11N/c1-48(37(52)22-46-39(53)27-7-3-24(4-8-27)25-9-12-29(43)13-10-25)38-28-11-14-31(26-5-6-26)32(18-28)33-16-23(2-15-35(33)50)17-34(40(54)44-20-30(49)19-42)47-36(51)21-45-41(38)55;1-2-3-4-5/h2-4,7-16,18,26,34,38,50H,5-6,17,19-22H2,1H3,(H,44,54)(H,45,55)(H,46,53)(H,47,51);2-5H2,1H3.

What are the key properties of butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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 857.84 g/mol, XLogP of 5.01, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-amine;N-(3-chloro-2-oxopropyl)-14-[[2-[[4-(4-chlorophenyl)benzoyl]amino]acetyl]-methylamino]-18-cyclopropyl-3-hydroxy-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 144964817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).