tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate

C30H39ClN6O4 — CID 144853217

About tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate

tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate (PubChem CID 144853217) has the molecular formula C30H39ClN6O4 and a molecular weight of 583.13 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate
• PubChem CID: 144853217
• Molecular Formula: C30H39ClN6O4
• Molecular Weight: 583.13 g/mol
• Exact Mass: 582.27
• IUPAC Name: tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate
• SMILES: [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCC)N=C(c2ccc(Cl)cc2)c2cc(OCCCCNC(=O)OC(C)(C)C)ccc21
• InChI: InChI=1S/C30H39ClN6O4/c1-6-34-26(38)18-24-28(33)37(19(2)32)25-14-13-22(40-16-8-7-15-35-29(39)41-30(3,4)5)17-23(25)27(36-24)20-9-11-21(31)12-10-20/h9-14,17,24,32-33H,6-8,15-16,18H2,1-5H3,(H,34,38)(H,35,39)/b32-19+,33-28+/t24-/m0/s1
• InChIKey: LLLPFFMBGLMNRA-REZAPJOMSA-N
• XLogP: 5.55
• TPSA: 139.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.13
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate (CID 144853217) is tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate is [H]/N=C(\C)N1/C(=N/[H])[C@H](CC(=O)NCC)N=C(c2ccc(Cl)cc2)c2cc(OCCCCNC(=O)OC(C)(C)C)ccc21.

What is the InChIKey of tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate?

The InChIKey is LLLPFFMBGLMNRA-REZAPJOMSA-N. The full InChI is InChI=1S/C30H39ClN6O4/c1-6-34-26(38)18-24-28(33)37(19(2)32)25-14-13-22(40-16-8-7-15-35-29(39)41-30(3,4)5)17-23(25)27(36-24)20-9-11-21(31)12-10-20/h9-14,17,24,32-33H,6-8,15-16,18H2,1-5H3,(H,34,38)(H,35,39)/b32-19+,33-28+/t24-/m0/s1.

What are the key properties of tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate?

tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate has a molecular weight of 583.13 g/mol, XLogP of 5.55, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3-[2-(ethylamino)-2-oxoethyl]-2-imino-3H-1,4-benzodiazepin-7-yl]oxy]butyl]carbamate is sourced from PubChem (CID 144853217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).