(2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

C24H38N4O2 — CID 57390796

IUPAC(2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(Cc2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C24H38N4O2/c1-18(25-2)23(29)27-22(20-12-7-4-8-13-20)24(30)26-21-14-9-15-28(17-21)16-19-10-5-3-6-11-19/h3,5-6,10-11,18,20-22,25H,4,7-9,12-17H2,1-2H3,(H,26,30)(H,27,29)/t18-,21-,22-/m0/s1
InChIKeyGSHIVNXVDFLKOX-NYVOZVTQSA-N
MW414.59 g/mol
LogP2.44
Rot. Bonds8

About (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 57390796) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID57390796
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name(2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(Cc2ccccc2)C1)C1CCCCC1
InChIInChI=1S/C24H38N4O2/c1-18(25-2)23(29)27-22(20-12-7-4-8-13-20)24(30)26-21-14-9-15-28(17-21)16-19-10-5-3-6-11-19/h3,5-6,10-11,18,20-22,25H,4,7-9,12-17H2,1-2H3,(H,26,30)(H,27,29)/t18-,21-,22-/m0/s1
InChIKeyGSHIVNXVDFLKOX-NYVOZVTQSA-N
XLogP2.44
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide (CID 57390796) is (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(Cc2ccccc2)C1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is GSHIVNXVDFLKOX-NYVOZVTQSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-18(25-2)23(29)27-22(20-12-7-4-8-13-20)24(30)26-21-14-9-15-28(17-21)16-19-10-5-3-6-11-19/h3,5-6,10-11,18,20-22,25H,4,7-9,12-17H2,1-2H3,(H,26,30)(H,27,29)/t18-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 414.59 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-2-[[(3S)-1-benzylpiperidin-3-yl]amino]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 57390796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).