tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

C30H30N4O4S — CID 59627341

IUPACtert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)Cc2cccnc2)cc1
InChIInChI=1S/C30H30N4O4S/c1-30(2,3)38-29(37)34-24-13-12-23(26-7-5-15-39-26)17-25(24)33-28(36)22-10-8-20(9-11-22)19-32-27(35)16-21-6-4-14-31-18-21/h4-15,17-18H,16,19H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyUSQPWYWAROPBJD-UHFFFAOYSA-N
MW542.66 g/mol
LogP6.27
Rot. Bonds8

About tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 59627341) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID59627341
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC Nametert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)Cc2cccnc2)cc1
InChIInChI=1S/C30H30N4O4S/c1-30(2,3)38-29(37)34-24-13-12-23(26-7-5-15-39-26)17-25(24)33-28(36)22-10-8-20(9-11-22)19-32-27(35)16-21-6-4-14-31-18-21/h4-15,17-18H,16,19H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)
InChIKeyUSQPWYWAROPBJD-UHFFFAOYSA-N
XLogP6.27
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate with MolForge

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Related Compounds

[2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamic acid
CID 68726657
tert-butyl N-[2-[[4-[[2-(dimethylamino)ethoxycarbonylamino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59737521
tert-butyl N-[2-[[4-(2-bromoethyl)benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 154433126
[4-[(2-hydroxy-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 66894999
tert-butyl N-[methyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]carbamoyl]phenyl]methyl]-oxo-λ6-sulfanylidene]carbamate
CID 168792123
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 22668191
tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 66689381
tert-butyl N-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 118701005
[1-[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]-2-methyl-3-pyridin-3-ylpropan-2-yl]oxy-oxophosphanium
CID 173062928
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[2-[[(E)-but-2-enyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 143559695
pyridin-2-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate
CID 59627339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 59627341) is tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CNC(=O)Cc2cccnc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is USQPWYWAROPBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c1-30(2,3)38-29(37)34-24-13-12-23(26-7-5-15-39-26)17-25(24)33-28(36)22-10-8-20(9-11-22)19-32-27(35)16-21-6-4-14-31-18-21/h4-15,17-18H,16,19H2,1-3H3,(H,32,35)(H,33,36)(H,34,37).
What are the key properties of tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 542.66 g/mol, XLogP of 6.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 59627341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).