[1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid

C33H39F2N5O3S — CID 118290611

IUPAC[1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESC[C@H](N(C(=O)O)C(Cc1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1)C(C)(C)C
InChIInChI=1S/C33H39F2N5O3S/c1-20(33(2,3)4)40(32(42)43)26(17-21-9-6-5-7-10-21)22-12-13-25-24(18-22)37-31(39(25)19-23-11-8-16-36-23)38-30(41)28-15-14-27(44-28)29(34)35/h5-7,9-10,12-15,18,20,23,26,29,36H,8,11,16-17,19H2,1-4H3,(H,42,43)(H,37,38,41)/t20-,23?,26?/m0/s1
InChIKeyPWVVVMZBBDGQDO-VUIBPRDZSA-N
MW623.77 g/mol
LogP7.74
Rot. Bonds10

About [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid

[1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 118290611) has the molecular formula C33H39F2N5O3S and a molecular weight of 623.77 g/mol. Its IUPAC name is [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID118290611
Molecular FormulaC33H39F2N5O3S
Molecular Weight623.77 g/mol
Exact Mass623.27
IUPAC Name[1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESC[C@H](N(C(=O)O)C(Cc1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1)C(C)(C)C
InChIInChI=1S/C33H39F2N5O3S/c1-20(33(2,3)4)40(32(42)43)26(17-21-9-6-5-7-10-21)22-12-13-25-24(18-22)37-31(39(25)19-23-11-8-16-36-23)38-30(41)28-15-14-27(44-28)29(34)35/h5-7,9-10,12-15,18,20,23,26,29,36H,8,11,16-17,19H2,1-4H3,(H,42,43)(H,37,38,41)/t20-,23?,26?/m0/s1
InChIKeyPWVVVMZBBDGQDO-VUIBPRDZSA-N
XLogP7.74
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid (CID 118290611) is [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid is C[C@H](N(C(=O)O)C(Cc1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2CC1CCCN1)C(C)(C)C.
What is the InChIKey of [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is PWVVVMZBBDGQDO-VUIBPRDZSA-N. The full InChI is InChI=1S/C33H39F2N5O3S/c1-20(33(2,3)4)40(32(42)43)26(17-21-9-6-5-7-10-21)22-12-13-25-24(18-22)37-31(39(25)19-23-11-8-16-36-23)38-30(41)28-15-14-27(44-28)29(34)35/h5-7,9-10,12-15,18,20,23,26,29,36H,8,11,16-17,19H2,1-4H3,(H,42,43)(H,37,38,41)/t20-,23?,26?/m0/s1.
What are the key properties of [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 623.77 g/mol, XLogP of 7.74, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]-2-phenylethyl]-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 118290611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).