(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide

C36H47FN6O5 — CID 175670663

IUPAC(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide
SMILESCc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)N[C@H](CC3CCCCC3)C(=O)N(C)C)C2)c(F)c1
InChIInChI=1S/C36H47FN6O5/c1-23-13-14-25(27(37)19-23)21-33(45)42-17-15-28(38-32(44)16-18-43-31-12-8-7-11-29(31)40-36(43)48)26(22-42)34(46)39-30(35(47)41(2)3)20-24-9-5-4-6-10-24/h7-8,11-14,19,24,26,28,30H,4-6,9-10,15-18,20-22H2,1-3H3,(H,38,44)(H,39,46)(H,40,48)/t26-,28+,30-/m1/s1
InChIKeyBTOHHWKNNMWWQD-JNQIMCCTSA-N
MW662.81 g/mol
LogP3.29
Rot. Bonds11

About (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide

(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide (PubChem CID 175670663) has the molecular formula C36H47FN6O5 and a molecular weight of 662.81 g/mol. Its IUPAC name is (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide
PubChem CID175670663
Molecular FormulaC36H47FN6O5
Molecular Weight662.81 g/mol
Exact Mass662.36
IUPAC Name(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide
SMILESCc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)N[C@H](CC3CCCCC3)C(=O)N(C)C)C2)c(F)c1
InChIInChI=1S/C36H47FN6O5/c1-23-13-14-25(27(37)19-23)21-33(45)42-17-15-28(38-32(44)16-18-43-31-12-8-7-11-29(31)40-36(43)48)26(22-42)34(46)39-30(35(47)41(2)3)20-24-9-5-4-6-10-24/h7-8,11-14,19,24,26,28,30H,4-6,9-10,15-18,20-22H2,1-3H3,(H,38,44)(H,39,46)(H,40,48)/t26-,28+,30-/m1/s1
InChIKeyBTOHHWKNNMWWQD-JNQIMCCTSA-N
XLogP3.29
TPSA136.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.81
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide (CID 175670663) is (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide is Cc1ccc(CC(=O)N2CC[C@H](NC(=O)CCn3c(=O)[nH]c4ccccc43)[C@H](C(=O)N[C@H](CC3CCCCC3)C(=O)N(C)C)C2)c(F)c1.
What is the InChIKey of (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide?
The InChIKey is BTOHHWKNNMWWQD-JNQIMCCTSA-N. The full InChI is InChI=1S/C36H47FN6O5/c1-23-13-14-25(27(37)19-23)21-33(45)42-17-15-28(38-32(44)16-18-43-31-12-8-7-11-29(31)40-36(43)48)26(22-42)34(46)39-30(35(47)41(2)3)20-24-9-5-4-6-10-24/h7-8,11-14,19,24,26,28,30H,4-6,9-10,15-18,20-22H2,1-3H3,(H,38,44)(H,39,46)(H,40,48)/t26-,28+,30-/m1/s1.
What are the key properties of (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide?
(3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide has a molecular weight of 662.81 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2R)-3-cyclohexyl-1-(dimethylamino)-1-oxopropan-2-yl]-1-[2-(2-fluoro-4-methylphenyl)acetyl]-4-[3-(2-oxo-3H-benzimidazol-1-yl)propanoylamino]piperidine-3-carboxamide is sourced from PubChem (CID 175670663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).