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

C37H52ClN3O7 — CID 77390386

IUPACtert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopentylbenzoyl]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(C2CCCC2)c1
InChIInChI=1S/C37H52ClN3O7/c1-37(2,3)48-36(44)41(4)32(18-25-10-9-16-46-24-25)23-40-34(42)30-20-28(26-11-6-7-12-26)19-29(21-30)33(27-13-8-14-31(38)22-27)47-17-15-39-35(43)45-5/h8,13-14,19-22,25-26,32-33H,6-7,9-12,15-18,23-24H2,1-5H3,(H,39,43)(H,40,42)
InChIKeyNFCQSYPIFDFXBH-UHFFFAOYSA-N
MW686.29 g/mol
LogP7.24
Rot. Bonds13

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

tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopentylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate (PubChem CID 77390386) has the molecular formula C37H52ClN3O7 and a molecular weight of 686.29 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopentylbenzoyl]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-cyclopentylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate
PubChem CID77390386
Molecular FormulaC37H52ClN3O7
Molecular Weight686.29 g/mol
Exact Mass685.35
IUPAC Nametert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopentylbenzoyl]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(C2CCCC2)c1
InChIInChI=1S/C37H52ClN3O7/c1-37(2,3)48-36(44)41(4)32(18-25-10-9-16-46-24-25)23-40-34(42)30-20-28(26-11-6-7-12-26)19-29(21-30)33(27-13-8-14-31(38)22-27)47-17-15-39-35(43)45-5/h8,13-14,19-22,25-26,32-33H,6-7,9-12,15-18,23-24H2,1-5H3,(H,39,43)(H,40,42)
InChIKeyNFCQSYPIFDFXBH-UHFFFAOYSA-N
XLogP7.24
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.29
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopentylbenzoyl]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-cyclopentylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate (CID 77390386) is tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopentylbenzoyl]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-cyclopentylbenzoyl]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-cyclopentylbenzoyl]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(C2CCCC2)c1.
What is the InChIKey of tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopentylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate?
The InChIKey is NFCQSYPIFDFXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52ClN3O7/c1-37(2,3)48-36(44)41(4)32(18-25-10-9-16-46-24-25)23-40-34(42)30-20-28(26-11-6-7-12-26)19-29(21-30)33(27-13-8-14-31(38)22-27)47-17-15-39-35(43)45-5/h8,13-14,19-22,25-26,32-33H,6-7,9-12,15-18,23-24H2,1-5H3,(H,39,43)(H,40,42).
What are the key properties of tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopentylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-cyclopentylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate has a molecular weight of 686.29 g/mol, XLogP of 7.24, 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-cyclopentylbenzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 77390386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).