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(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide

C29H51N5O4 — CID 155622278

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)C1NCC(CC2CCCCC2)N1
InChIInChI=1S/C29H51N5O4/c1-20-8-6-7-13-34(20)27(36)18-25(33-26(35)17-23-11-14-38-15-12-23)29(37)31-21(2)28-30-19-24(32-28)16-22-9-4-3-5-10-22/h20-25,28,30,32H,3-19H2,1-2H3,(H,31,37)(H,33,35)/t20-,21-,24?,25-,28?/m0/s1
InChIKeySNZNFKGFTXHPIE-CTHAKEFLSA-N
MW533.76 g/mol
LogP2.44
Rot. Bonds10

About (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide

(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide (PubChem CID 155622278) has the molecular formula C29H51N5O4 and a molecular weight of 533.76 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide
PubChem CID155622278
Molecular FormulaC29H51N5O4
Molecular Weight533.76 g/mol
Exact Mass533.39
IUPAC Name(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)C1NCC(CC2CCCCC2)N1
InChIInChI=1S/C29H51N5O4/c1-20-8-6-7-13-34(20)27(36)18-25(33-26(35)17-23-11-14-38-15-12-23)29(37)31-21(2)28-30-19-24(32-28)16-22-9-4-3-5-10-22/h20-25,28,30,32H,3-19H2,1-2H3,(H,31,37)(H,33,35)/t20-,21-,24?,25-,28?/m0/s1
InChIKeySNZNFKGFTXHPIE-CTHAKEFLSA-N
XLogP2.44
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.76
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide (CID 155622278) is (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCCC[C@@H]1C)NC(=O)CC1CCOCC1)C1NCC(CC2CCCCC2)N1.
What is the InChIKey of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?
The InChIKey is SNZNFKGFTXHPIE-CTHAKEFLSA-N. The full InChI is InChI=1S/C29H51N5O4/c1-20-8-6-7-13-34(20)27(36)18-25(33-26(35)17-23-11-14-38-15-12-23)29(37)31-21(2)28-30-19-24(32-28)16-22-9-4-3-5-10-22/h20-25,28,30,32H,3-19H2,1-2H3,(H,31,37)(H,33,35)/t20-,21-,24?,25-,28?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide?
(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide has a molecular weight of 533.76 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[2-(oxan-4-yl)acetyl]amino]-4-oxobutanamide is sourced from PubChem (CID 155622278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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