(2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

C32H33N3O4 — CID 6671725

IUPAC(2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2cccc3c2Cc2ccccc2-3)[C@@H]1CCCO
InChIInChI=1S/C32H33N3O4/c1-2-38-32-24(13-8-16-36)26(23-12-7-11-22-21-10-4-3-9-20(21)17-25(22)23)18-29(39-32)31(37)33-19-30-34-27-14-5-6-15-28(27)35-30/h3-7,9-12,14-15,18,24,26,32,36H,2,8,13,16-17,19H2,1H3,(H,33,37)(H,34,35)/t24-,26+,32+/m0/s1
InChIKeyCHHZHZGMMIWRQD-IRUJERLZSA-N
MW523.63 g/mol
LogP5.20
Rot. Bonds9

About (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6671725) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6671725
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name(2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2cccc3c2Cc2ccccc2-3)[C@@H]1CCCO
InChIInChI=1S/C32H33N3O4/c1-2-38-32-24(13-8-16-36)26(23-12-7-11-22-21-10-4-3-9-20(21)17-25(22)23)18-29(39-32)31(37)33-19-30-34-27-14-5-6-15-28(27)35-30/h3-7,9-12,14-15,18,24,26,32,36H,2,8,13,16-17,19H2,1H3,(H,33,37)(H,34,35)/t24-,26+,32+/m0/s1
InChIKeyCHHZHZGMMIWRQD-IRUJERLZSA-N
XLogP5.20
TPSA96.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6671725) is (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCc2nc3ccccc3[nH]2)=C[C@H](c2cccc3c2Cc2ccccc2-3)[C@@H]1CCCO.
What is the InChIKey of (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is CHHZHZGMMIWRQD-IRUJERLZSA-N. The full InChI is InChI=1S/C32H33N3O4/c1-2-38-32-24(13-8-16-36)26(23-12-7-11-22-21-10-4-3-9-20(21)17-25(22)23)18-29(39-32)31(37)33-19-30-34-27-14-5-6-15-28(27)35-30/h3-7,9-12,14-15,18,24,26,32,36H,2,8,13,16-17,19H2,1H3,(H,33,37)(H,34,35)/t24-,26+,32+/m0/s1.
What are the key properties of (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-N-(1H-benzimidazol-2-ylmethyl)-2-ethoxy-4-(9H-fluoren-1-yl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6671725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).