tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate

C35H48ClN3O7 — CID 77390380

IUPACtert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate
SMILESCOC(=O)NCCOC(c1cccc(Cl)c1)c1cc(C(=O)NCC(CC2CCCOC2)N(C)C(=O)OC(C)(C)C)cc(C2CC2)c1
InChIInChI=1S/C35H48ClN3O7/c1-35(2,3)46-34(42)39(4)30(16-23-8-7-14-44-22-23)21-38-32(40)28-18-26(24-11-12-24)17-27(19-28)31(25-9-6-10-29(36)20-25)45-15-13-37-33(41)43-5/h6,9-10,17-20,23-24,30-31H,7-8,11-16,21-22H2,1-5H3,(H,37,41)(H,38,40)
InChIKeyIKFZMXXGPBFOFJ-UHFFFAOYSA-N
MW658.24 g/mol
LogP6.46
Rot. Bonds13

About tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate

tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate (PubChem CID 77390380) has the molecular formula C35H48ClN3O7 and a molecular weight of 658.24 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate
PubChem CID77390380
Molecular FormulaC35H48ClN3O7
Molecular Weight658.24 g/mol
Exact Mass657.32
IUPAC Nametert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate
SMILESCOC(=O)NCCOC(c1cccc(Cl)c1)c1cc(C(=O)NCC(CC2CCCOC2)N(C)C(=O)OC(C)(C)C)cc(C2CC2)c1
InChIInChI=1S/C35H48ClN3O7/c1-35(2,3)46-34(42)39(4)30(16-23-8-7-14-44-22-23)21-38-32(40)28-18-26(24-11-12-24)17-27(19-28)31(25-9-6-10-29(36)20-25)45-15-13-37-33(41)43-5/h6,9-10,17-20,23-24,30-31H,7-8,11-16,21-22H2,1-5H3,(H,37,41)(H,38,40)
InChIKeyIKFZMXXGPBFOFJ-UHFFFAOYSA-N
XLogP6.46
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.24
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate (CID 77390380) is tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate is COC(=O)NCCOC(c1cccc(Cl)c1)c1cc(C(=O)NCC(CC2CCCOC2)N(C)C(=O)OC(C)(C)C)cc(C2CC2)c1.
What is the InChIKey of tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate?
The InChIKey is IKFZMXXGPBFOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48ClN3O7/c1-35(2,3)46-34(42)39(4)30(16-23-8-7-14-44-22-23)21-38-32(40)28-18-26(24-11-12-24)17-27(19-28)31(25-9-6-10-29(36)20-25)45-15-13-37-33(41)43-5/h6,9-10,17-20,23-24,30-31H,7-8,11-16,21-22H2,1-5H3,(H,37,41)(H,38,40).
What are the key properties of tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate has a molecular weight of 658.24 g/mol, XLogP of 6.46, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopropylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 77390380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).