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

C37H52ClN3O9 — CID 77394805

IUPACtert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate
SMILESCOC(=O)NCCOC(c1cccc(Cl)c1)c1cc(OCC2(C)COC2)cc(C(=O)NCC(CC2CCCOC2)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C37H52ClN3O9/c1-36(2,3)50-35(44)41(5)30(15-25-9-8-13-46-21-25)20-40-33(42)28-16-27(18-31(19-28)49-24-37(4)22-47-23-37)32(26-10-7-11-29(38)17-26)48-14-12-39-34(43)45-6/h7,10-11,16-19,25,30,32H,8-9,12-15,20-24H2,1-6H3,(H,39,43)(H,40,42)
InChIKeyXJZCZVPJPQYIGD-UHFFFAOYSA-N
MW718.29 g/mol
LogP6.00
Rot. Bonds15

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

tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate (PubChem CID 77394805) has the molecular formula C37H52ClN3O9 and a molecular weight of 718.29 g/mol. Its IUPAC name is tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-[(3-methyloxetan-3-yl)methoxy]benzoyl]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-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate
PubChem CID77394805
Molecular FormulaC37H52ClN3O9
Molecular Weight718.29 g/mol
Exact Mass717.34
IUPAC Nametert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate
SMILESCOC(=O)NCCOC(c1cccc(Cl)c1)c1cc(OCC2(C)COC2)cc(C(=O)NCC(CC2CCCOC2)N(C)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C37H52ClN3O9/c1-36(2,3)50-35(44)41(5)30(15-25-9-8-13-46-21-25)20-40-33(42)28-16-27(18-31(19-28)49-24-37(4)22-47-23-37)32(26-10-7-11-29(38)17-26)48-14-12-39-34(43)45-6/h7,10-11,16-19,25,30,32H,8-9,12-15,20-24H2,1-6H3,(H,39,43)(H,40,42)
InChIKeyXJZCZVPJPQYIGD-UHFFFAOYSA-N
XLogP6.00
TPSA133.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.29
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate with MolForge

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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-[(3-methyloxetan-3-yl)methoxy]benzoyl]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-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate (CID 77394805) is tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-[(3-methyloxetan-3-yl)methoxy]benzoyl]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-[(3-methyloxetan-3-yl)methoxy]benzoyl]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-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate is COC(=O)NCCOC(c1cccc(Cl)c1)c1cc(OCC2(C)COC2)cc(C(=O)NCC(CC2CCCOC2)N(C)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate?
The InChIKey is XJZCZVPJPQYIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52ClN3O9/c1-36(2,3)50-35(44)41(5)30(15-25-9-8-13-46-21-25)20-40-33(42)28-16-27(18-31(19-28)49-24-37(4)22-47-23-37)32(26-10-7-11-29(38)17-26)48-14-12-39-34(43)45-6/h7,10-11,16-19,25,30,32H,8-9,12-15,20-24H2,1-6H3,(H,39,43)(H,40,42).
What are the key properties of tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate?
tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate has a molecular weight of 718.29 g/mol, XLogP of 6.00, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[3-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-5-[(3-methyloxetan-3-yl)methoxy]benzoyl]amino]-3-(oxan-3-yl)propan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 77394805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).