(2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide

C26H31N3O2 — CID 158555061

IUPAC(2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide
SMILESCc1ccn([C@@H](C)C(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)n1
InChIInChI=1S/C26H31N3O2/c1-18-14-15-29(28-18)19(2)26(31)27-24-12-9-20(10-13-24)16-21-8-11-23(17-21)25(30)22-6-4-3-5-7-22/h3-7,9-10,12-15,19,21,23,25,30H,8,11,16-17H2,1-2H3,(H,27,31)/t19-,21-,23-,25+/m0/s1
InChIKeyOXYZINYEFQBFFU-YALMDMJRSA-N
MW417.55 g/mol
LogP5.08
Rot. Bonds7

About (2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide

(2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide (PubChem CID 158555061) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide
PubChem CID158555061
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name(2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide
SMILESCc1ccn([C@@H](C)C(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)n1
InChIInChI=1S/C26H31N3O2/c1-18-14-15-29(28-18)19(2)26(31)27-24-12-9-20(10-13-24)16-21-8-11-23(17-21)25(30)22-6-4-3-5-7-22/h3-7,9-10,12-15,19,21,23,25,30H,8,11,16-17H2,1-2H3,(H,27,31)/t19-,21-,23-,25+/m0/s1
InChIKeyOXYZINYEFQBFFU-YALMDMJRSA-N
XLogP5.08
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide (CID 158555061) is (2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide is Cc1ccn([C@@H](C)C(=O)Nc2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccccc4)C3)cc2)n1.
What is the InChIKey of (2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide?
The InChIKey is OXYZINYEFQBFFU-YALMDMJRSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-18-14-15-29(28-18)19(2)26(31)27-24-12-9-20(10-13-24)16-21-8-11-23(17-21)25(30)22-6-4-3-5-7-22/h3-7,9-10,12-15,19,21,23,25,30H,8,11,16-17H2,1-2H3,(H,27,31)/t19-,21-,23-,25+/m0/s1.
What are the key properties of (2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide?
(2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide has a molecular weight of 417.55 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 158555061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).