benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

C37H37F2N5O4S — CID 140939713

IUPACbenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN(C(=O)OCc4ccccc4)[C@@H](C)C(C)(C)C)ccc32)c1
InChIInChI=1S/C37H37F2N5O4S/c1-6-32(45)40-26-13-10-14-27(20-26)44-29-16-15-25(19-28(29)41-35(44)42-34(46)31-18-17-30(49-31)33(38)39)21-43(23(2)37(3,4)5)36(47)48-22-24-11-8-7-9-12-24/h6-20,23,33H,1,21-22H2,2-5H3,(H,40,45)(H,41,42,46)/t23-/m0/s1
InChIKeyLSHPNDUMVCYQSG-QHCPKHFHSA-N
MW685.80 g/mol
LogP8.97
Rot. Bonds11

About benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 140939713) has the molecular formula C37H37F2N5O4S and a molecular weight of 685.80 g/mol. Its IUPAC name is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
PubChem CID140939713
Molecular FormulaC37H37F2N5O4S
Molecular Weight685.80 g/mol
Exact Mass685.25
IUPAC Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN(C(=O)OCc4ccccc4)[C@@H](C)C(C)(C)C)ccc32)c1
InChIInChI=1S/C37H37F2N5O4S/c1-6-32(45)40-26-13-10-14-27(20-26)44-29-16-15-25(19-28(29)41-35(44)42-34(46)31-18-17-30(49-31)33(38)39)21-43(23(2)37(3,4)5)36(47)48-22-24-11-8-7-9-12-24/h6-20,23,33H,1,21-22H2,2-5H3,(H,40,45)(H,41,42,46)/t23-/m0/s1
InChIKeyLSHPNDUMVCYQSG-QHCPKHFHSA-N
XLogP8.97
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.80
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (CID 140939713) is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CN(C(=O)OCc4ccccc4)[C@@H](C)C(C)(C)C)ccc32)c1.
What is the InChIKey of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is LSHPNDUMVCYQSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H37F2N5O4S/c1-6-32(45)40-26-13-10-14-27(20-26)44-29-16-15-25(19-28(29)41-35(44)42-34(46)31-18-17-30(49-31)33(38)39)21-43(23(2)37(3,4)5)36(47)48-22-24-11-8-7-9-12-24/h6-20,23,33H,1,21-22H2,2-5H3,(H,40,45)(H,41,42,46)/t23-/m0/s1.
What are the key properties of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 685.80 g/mol, XLogP of 8.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 140939713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).