(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide

C29H38N4O3 — CID 23648422

IUPAC(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CN1CCC(c2ccccc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C29H38N4O3/c1-22(2)17-27(29(35)31-26(18-30)21-36-20-23-9-5-3-6-10-23)32-28(34)19-33-15-13-25(14-16-33)24-11-7-4-8-12-24/h3-12,22,25-27H,13-17,19-21H2,1-2H3,(H,31,35)(H,32,34)/t26-,27+/m1/s1
InChIKeyIVVYCBBKQYBPIG-SXOMAYOGSA-N
MW490.65 g/mol
LogP3.62
Rot. Bonds12

About (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide

(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide (PubChem CID 23648422) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide
PubChem CID23648422
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)CN1CCC(c2ccccc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C29H38N4O3/c1-22(2)17-27(29(35)31-26(18-30)21-36-20-23-9-5-3-6-10-23)32-28(34)19-33-15-13-25(14-16-33)24-11-7-4-8-12-24/h3-12,22,25-27H,13-17,19-21H2,1-2H3,(H,31,35)(H,32,34)/t26-,27+/m1/s1
InChIKeyIVVYCBBKQYBPIG-SXOMAYOGSA-N
XLogP3.62
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide (CID 23648422) is (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide is CC(C)C[C@H](NC(=O)CN1CCC(c2ccccc2)CC1)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide?
The InChIKey is IVVYCBBKQYBPIG-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-22(2)17-27(29(35)31-26(18-30)21-36-20-23-9-5-3-6-10-23)32-28(34)19-33-15-13-25(14-16-33)24-11-7-4-8-12-24/h3-12,22,25-27H,13-17,19-21H2,1-2H3,(H,31,35)(H,32,34)/t26-,27+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide?
(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide has a molecular weight of 490.65 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methyl-2-[[2-(4-phenylpiperidin-1-yl)acetyl]amino]pentanamide is sourced from PubChem (CID 23648422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).