tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

C38H47F2N5O5S — CID 118290601

IUPACtert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C38H47F2N5O5S/c1-24(37(2,3)4)44(35(47)49-23-25-12-9-8-10-13-25)21-26-15-16-29-28(20-26)41-34(42-33(46)31-18-17-30(51-31)32(39)40)45(29)22-27-14-11-19-43(27)36(48)50-38(5,6)7/h8-10,12-13,15-18,20,24,27,32H,11,14,19,21-23H2,1-7H3,(H,41,42,46)/t24-,27?/m0/s1
InChIKeyVJKYXENNRSXWPD-BXXZMZEQSA-N
MW723.89 g/mol
LogP9.26
Rot. Bonds10

About tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 118290601) has the molecular formula C38H47F2N5O5S and a molecular weight of 723.89 g/mol. Its IUPAC name is tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID118290601
Molecular FormulaC38H47F2N5O5S
Molecular Weight723.89 g/mol
Exact Mass723.33
IUPAC Nametert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C38H47F2N5O5S/c1-24(37(2,3)4)44(35(47)49-23-25-12-9-8-10-13-25)21-26-15-16-29-28(20-26)41-34(42-33(46)31-18-17-30(51-31)32(39)40)45(29)22-27-14-11-19-43(27)36(48)50-38(5,6)7/h8-10,12-13,15-18,20,24,27,32H,11,14,19,21-23H2,1-7H3,(H,41,42,46)/t24-,27?/m0/s1
InChIKeyVJKYXENNRSXWPD-BXXZMZEQSA-N
XLogP9.26
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.89
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate (CID 118290601) is tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1C(=O)OC(C)(C)C)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VJKYXENNRSXWPD-BXXZMZEQSA-N. The full InChI is InChI=1S/C38H47F2N5O5S/c1-24(37(2,3)4)44(35(47)49-23-25-12-9-8-10-13-25)21-26-15-16-29-28(20-26)41-34(42-33(46)31-18-17-30(51-31)32(39)40)45(29)22-27-14-11-19-43(27)36(48)50-38(5,6)7/h8-10,12-13,15-18,20,24,27,32H,11,14,19,21-23H2,1-7H3,(H,41,42,46)/t24-,27?/m0/s1.
What are the key properties of tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 723.89 g/mol, XLogP of 9.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118290601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).