N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide

C31H45NO4 — CID 54225956

IUPACN-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide
SMILESC[C@H](CNC(=O)c1cccc(C(C)(C)O)c1)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C31H45NO4/c1-20(19-32-29(35)23-7-5-9-24(17-23)30(2,3)36)27-12-13-28-22(8-6-14-31(27,28)4)11-10-21-15-25(33)18-26(34)16-21/h5,7,9-11,17,20,25-28,33-34,36H,6,8,12-16,18-19H2,1-4H3,(H,32,35)/t20-,25-,26-,27-,28+,31-/m1/s1
InChIKeyQFWIMJXARNDDKD-KADNPCMTSA-N
MW495.70 g/mol
LogP5.25
Rot. Bonds6

About N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide

N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide (PubChem CID 54225956) has the molecular formula C31H45NO4 and a molecular weight of 495.70 g/mol. Its IUPAC name is N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide
PubChem CID54225956
Molecular FormulaC31H45NO4
Molecular Weight495.70 g/mol
Exact Mass495.33
IUPAC NameN-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide
SMILESC[C@H](CNC(=O)c1cccc(C(C)(C)O)c1)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C31H45NO4/c1-20(19-32-29(35)23-7-5-9-24(17-23)30(2,3)36)27-12-13-28-22(8-6-14-31(27,28)4)11-10-21-15-25(33)18-26(34)16-21/h5,7,9-11,17,20,25-28,33-34,36H,6,8,12-16,18-19H2,1-4H3,(H,32,35)/t20-,25-,26-,27-,28+,31-/m1/s1
InChIKeyQFWIMJXARNDDKD-KADNPCMTSA-N
XLogP5.25
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide?
The IUPAC name of N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide (CID 54225956) is N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide is C[C@H](CNC(=O)c1cccc(C(C)(C)O)c1)[C@H]1CC[C@H]2C(=CC=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.
What is the InChIKey of N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide?
The InChIKey is QFWIMJXARNDDKD-KADNPCMTSA-N. The full InChI is InChI=1S/C31H45NO4/c1-20(19-32-29(35)23-7-5-9-24(17-23)30(2,3)36)27-12-13-28-22(8-6-14-31(27,28)4)11-10-21-15-25(33)18-26(34)16-21/h5,7,9-11,17,20,25-28,33-34,36H,6,8,12-16,18-19H2,1-4H3,(H,32,35)/t20-,25-,26-,27-,28+,31-/m1/s1.
What are the key properties of N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide?
N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide has a molecular weight of 495.70 g/mol, XLogP of 5.25, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-(2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 54225956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).