benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate

C33H31F2N5O5S — CID 126738048

IUPACbenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)c1
InChIInChI=1S/C33H31F2N5O5S/c1-33(2,3)45-32(43)37-22-10-7-11-23(17-22)40-25-13-12-21(18-36-31(42)44-19-20-8-5-4-6-9-20)16-24(25)38-30(40)39-29(41)27-15-14-26(46-27)28(34)35/h4-17,28H,18-19H2,1-3H3,(H,36,42)(H,37,43)(H,38,39,41)
InChIKeyLYGBNIUKTDRRQH-UHFFFAOYSA-N
MW647.70 g/mol
LogP8.05
Rot. Bonds9

About benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate (PubChem CID 126738048) has the molecular formula C33H31F2N5O5S and a molecular weight of 647.70 g/mol. Its IUPAC name is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate
PubChem CID126738048
Molecular FormulaC33H31F2N5O5S
Molecular Weight647.70 g/mol
Exact Mass647.20
IUPAC Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)c1
InChIInChI=1S/C33H31F2N5O5S/c1-33(2,3)45-32(43)37-22-10-7-11-23(17-22)40-25-13-12-21(18-36-31(42)44-19-20-8-5-4-6-9-20)16-24(25)38-30(40)39-29(41)27-15-14-26(46-27)28(34)35/h4-17,28H,18-19H2,1-3H3,(H,36,42)(H,37,43)(H,38,39,41)
InChIKeyLYGBNIUKTDRRQH-UHFFFAOYSA-N
XLogP8.05
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.70
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate (CID 126738048) is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC(=O)OCc4ccccc4)ccc32)c1.
What is the InChIKey of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate?
The InChIKey is LYGBNIUKTDRRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N5O5S/c1-33(2,3)45-32(43)37-22-10-7-11-23(17-22)40-25-13-12-21(18-36-31(42)44-19-20-8-5-4-6-9-20)16-24(25)38-30(40)39-29(41)27-15-14-26(46-27)28(34)35/h4-17,28H,18-19H2,1-3H3,(H,36,42)(H,37,43)(H,38,39,41).
What are the key properties of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate?
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate has a molecular weight of 647.70 g/mol, XLogP of 8.05, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate is sourced from PubChem (CID 126738048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).