tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate

C34H44N4O5S — CID 58208198

IUPACtert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C34H44N4O5S/c1-34(2,3)43-33(41)36-30-25-44-24-29(30)22-31(39)28-12-10-27(11-13-28)23-38(17-7-16-37-18-20-42-21-19-37)32(40)35-15-14-26-8-5-4-6-9-26/h4-6,8-13,24-25H,7,14-23H2,1-3H3,(H,35,40)(H,36,41)
InChIKeyPMUYXKMAGLGYSV-UHFFFAOYSA-N
MW620.82 g/mol
LogP6.00
Rot. Bonds13

About tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate

tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate (PubChem CID 58208198) has the molecular formula C34H44N4O5S and a molecular weight of 620.82 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
PubChem CID58208198
Molecular FormulaC34H44N4O5S
Molecular Weight620.82 g/mol
Exact Mass620.30
IUPAC Nametert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C34H44N4O5S/c1-34(2,3)43-33(41)36-30-25-44-24-29(30)22-31(39)28-12-10-27(11-13-28)23-38(17-7-16-37-18-20-42-21-19-37)32(40)35-15-14-26-8-5-4-6-9-26/h4-6,8-13,24-25H,7,14-23H2,1-3H3,(H,35,40)(H,36,41)
InChIKeyPMUYXKMAGLGYSV-UHFFFAOYSA-N
XLogP6.00
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[4-[2-[5-[[4-morpholin-4-ylbutyl(2-phenylethylcarbamoyl)amino]methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208229
1-[[4-[2-(4-aminothiophen-3-yl)acetyl]phenyl]methyl]-1-(3-morpholin-4-ylpropyl)-3-(2-phenylethyl)urea
CID 58208131
tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001238
tert-butyl N-[2-[[5-[[3-(4-methylpiperazin-1-yl)propyl-(2-phenylethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225016
tert-butyl N-[4-[[5-[[2-phenylethylcarbamoyl(2-pyrrolidin-1-ylethyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054131
tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224937
tert-butyl N-[4-[2-[5-[(4-morpholin-4-ylbutylamino)methyl]-2-pyridinyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208295
N-(4-aminothiophen-3-yl)-4-[[benzylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 67054227
N-(4-aminothiophen-3-yl)-5-[[3-morpholin-4-ylpropyl(3-phenylpropylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 70252323
tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054334
tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054128
tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225143

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate (CID 58208198) is tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cscc1CC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate?
The InChIKey is PMUYXKMAGLGYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O5S/c1-34(2,3)43-33(41)36-30-25-44-24-29(30)22-31(39)28-12-10-27(11-13-28)23-38(17-7-16-37-18-20-42-21-19-37)32(40)35-15-14-26-8-5-4-6-9-26/h4-6,8-13,24-25H,7,14-23H2,1-3H3,(H,35,40)(H,36,41).
What are the key properties of tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate?
tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate has a molecular weight of 620.82 g/mol, XLogP of 6.00, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate is sourced from PubChem (CID 58208198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).