N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

C26H27N3O4 — CID 118515995

IUPACN-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CO)cc21
InChIInChI=1S/C26H27N3O4/c1-2-29-23-15-18(24(32)27-16-21(31)17-30)13-14-22(23)28-25(29)26(33,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,21,30-31,33H,2,16-17H2,1H3,(H,27,32)/t21-/m0/s1
InChIKeyZMXRFBPNEUIWLT-NRFANRHFSA-N
MW445.52 g/mol
LogP2.42
Rot. Bonds8

About N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide

N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (PubChem CID 118515995) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
PubChem CID118515995
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide
SMILESCCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CO)cc21
InChIInChI=1S/C26H27N3O4/c1-2-29-23-15-18(24(32)27-16-21(31)17-30)13-14-22(23)28-25(29)26(33,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,21,30-31,33H,2,16-17H2,1H3,(H,27,32)/t21-/m0/s1
InChIKeyZMXRFBPNEUIWLT-NRFANRHFSA-N
XLogP2.42
TPSA107.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide (CID 118515995) is N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CO)cc21.
What is the InChIKey of N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
The InChIKey is ZMXRFBPNEUIWLT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-2-29-23-15-18(24(32)27-16-21(31)17-30)13-14-22(23)28-25(29)26(33,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-15,21,30-31,33H,2,16-17H2,1H3,(H,27,32)/t21-/m0/s1.
What are the key properties of N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide?
N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2,3-dihydroxypropyl]-3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 118515995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).