tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

C35H31N5O4S — CID 66689381

IUPACtert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2Cc3c(cccc3-c3cncnc3)C2=O)cc1
InChIInChI=1S/C35H31N5O4S/c1-35(2,3)44-34(43)39-29-14-13-24(31-8-5-15-45-31)16-30(29)38-32(41)23-11-9-22(10-12-23)19-40-20-28-26(25-17-36-21-37-18-25)6-4-7-27(28)33(40)42/h4-18,21H,19-20H2,1-3H3,(H,38,41)(H,39,43)
InChIKeyNSRADOPZMDHRCN-UHFFFAOYSA-N
MW617.73 g/mol
LogP7.63
Rot. Bonds7

About tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 66689381) has the molecular formula C35H31N5O4S and a molecular weight of 617.73 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID66689381
Molecular FormulaC35H31N5O4S
Molecular Weight617.73 g/mol
Exact Mass617.21
IUPAC Nametert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2Cc3c(cccc3-c3cncnc3)C2=O)cc1
InChIInChI=1S/C35H31N5O4S/c1-35(2,3)44-34(43)39-29-14-13-24(31-8-5-15-45-31)16-30(29)38-32(41)23-11-9-22(10-12-23)19-40-20-28-26(25-17-36-21-37-18-25)6-4-7-27(28)33(40)42/h4-18,21H,19-20H2,1-3H3,(H,38,41)(H,39,43)
InChIKeyNSRADOPZMDHRCN-UHFFFAOYSA-N
XLogP7.63
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(CN2Cc3c(cccc3-c3cncnc3)C2=O)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is NSRADOPZMDHRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O4S/c1-35(2,3)44-34(43)39-29-14-13-24(31-8-5-15-45-31)16-30(29)38-32(41)23-11-9-22(10-12-23)19-40-20-28-26(25-17-36-21-37-18-25)6-4-7-27(28)33(40)42/h4-18,21H,19-20H2,1-3H3,(H,38,41)(H,39,43).
What are the key properties of tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 617.73 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[(3-oxo-7-pyrimidin-5-yl-1H-isoindol-2-yl)methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 66689381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).