N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide

C34H31F2N5O4 — CID 59266719

IUPACN-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)ncn2-c1cccc(C(=O)N[C@@H](C(N)=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C34H31F2N5O4/c1-21(39-33(44)34(2,35)36)30(23-12-7-4-8-13-23)45-26-16-17-28-27(19-26)38-20-41(28)25-15-9-14-24(18-25)32(43)40-29(31(37)42)22-10-5-3-6-11-22/h3-21,29-30H,1-2H3,(H2,37,42)(H,39,44)(H,40,43)/t21-,29+,30-/m0/s1
InChIKeyOMHZFRNOLYMJTN-HWNGMCCRSA-N
MW611.65 g/mol
LogP5.26
Rot. Bonds11

About N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide

N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide (PubChem CID 59266719) has the molecular formula C34H31F2N5O4 and a molecular weight of 611.65 g/mol. Its IUPAC name is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide
PubChem CID59266719
Molecular FormulaC34H31F2N5O4
Molecular Weight611.65 g/mol
Exact Mass611.23
IUPAC NameN-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)ncn2-c1cccc(C(=O)N[C@@H](C(N)=O)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C34H31F2N5O4/c1-21(39-33(44)34(2,35)36)30(23-12-7-4-8-13-23)45-26-16-17-28-27(19-26)38-20-41(28)25-15-9-14-24(18-25)32(43)40-29(31(37)42)22-10-5-3-6-11-22/h3-21,29-30H,1-2H3,(H2,37,42)(H,39,44)(H,40,43)/t21-,29+,30-/m0/s1
InChIKeyOMHZFRNOLYMJTN-HWNGMCCRSA-N
XLogP5.26
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.65
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide?
The IUPAC name of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide (CID 59266719) is N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide.
What is the SMILES notation for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide?
The canonical SMILES for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(c1)ncn2-c1cccc(C(=O)N[C@@H](C(N)=O)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide?
The InChIKey is OMHZFRNOLYMJTN-HWNGMCCRSA-N. The full InChI is InChI=1S/C34H31F2N5O4/c1-21(39-33(44)34(2,35)36)30(23-12-7-4-8-13-23)45-26-16-17-28-27(19-26)38-20-41(28)25-15-9-14-24(18-25)32(43)40-29(31(37)42)22-10-5-3-6-11-22/h3-21,29-30H,1-2H3,(H2,37,42)(H,39,44)(H,40,43)/t21-,29+,30-/m0/s1.
What are the key properties of N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide?
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide has a molecular weight of 611.65 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-2-oxo-1-phenylethyl]-3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]benzimidazol-1-yl]benzamide is sourced from PubChem (CID 59266719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).