tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate

C47H49Cl2N5O8 — CID 144964582

About tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate

tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate (PubChem CID 144964582) has the molecular formula C47H49Cl2N5O8 and a molecular weight of 882.84 g/mol. Its IUPAC name is tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate
• PubChem CID: 144964582
• Molecular Formula: C47H49Cl2N5O8
• Molecular Weight: 882.84 g/mol
• Exact Mass: 881.30
• IUPAC Name: tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate
• SMILES: C=C(CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)N(C)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CCl)Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2C1CC1
• InChI: InChI=1S/C47H49Cl2N5O8/c1-27(24-50-43(57)32-11-7-29(8-12-32)30-13-16-34(49)17-14-30)54(5)42-33-15-18-36(31-9-10-31)37(22-33)38-20-28(6-19-40(38)61-46(60)62-47(2,3)4)21-39(44(58)51-25-35(55)23-48)53-41(56)26-52-45(42)59/h6-8,11-20,22,31,39,42H,1,9-10,21,23-26H2,2-5H3,(H,50,57)(H,51,58)(H,52,59)(H,53,56)
• InChIKey: VEQUKMVWYWVOJP-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.84
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?

The IUPAC name of tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate (CID 144964582) is tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate.

What is the SMILES notation for tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?

The canonical SMILES for tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate is C=C(CNC(=O)c1ccc(-c2ccc(Cl)cc2)cc1)N(C)C1C(=O)NCC(=O)NC(C(=O)NCC(=O)CCl)Cc2ccc(OC(=O)OC(C)(C)C)c(c2)-c2cc1ccc2C1CC1.

What is the InChIKey of tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?

The InChIKey is VEQUKMVWYWVOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49Cl2N5O8/c1-27(24-50-43(57)32-11-7-29(8-12-32)30-13-16-34(49)17-14-30)54(5)42-33-15-18-36(31-9-10-31)37(22-33)38-20-28(6-19-40(38)61-46(60)62-47(2,3)4)21-39(44(58)51-25-35(55)23-48)53-41(56)26-52-45(42)59/h6-8,11-20,22,31,39,42H,1,9-10,21,23-26H2,2-5H3,(H,50,57)(H,51,58)(H,52,59)(H,53,56).

What are the key properties of tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate?

tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate has a molecular weight of 882.84 g/mol, XLogP of 6.86, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [8-[(3-chloro-2-oxopropyl)carbamoyl]-14-[3-[[4-(4-chlorophenyl)benzoyl]amino]prop-1-en-2-yl-methylamino]-18-cyclopropyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl] carbonate is sourced from PubChem (CID 144964582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).