(3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

C25H44N4O5 — CID 10698729

IUPAC(3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCC1CCCCC1)C(=O)CCCC1CCNCC1
InChIInChI=1S/C25H44N4O5/c1-2-29(23(31)10-6-9-20-11-14-26-15-12-20)18-22(30)28-21(17-24(32)33)25(34)27-16-13-19-7-4-3-5-8-19/h19-21,26H,2-18H2,1H3,(H,27,34)(H,28,30)(H,32,33)/t21-/m0/s1
InChIKeyCJNYEVSPMJVADZ-NRFANRHFSA-N
MW480.65 g/mol
LogP2.05
Rot. Bonds14

About (3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 10698729) has the molecular formula C25H44N4O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is (3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID10698729
Molecular FormulaC25H44N4O5
Molecular Weight480.65 g/mol
Exact Mass480.33
IUPAC Name(3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCC1CCCCC1)C(=O)CCCC1CCNCC1
InChIInChI=1S/C25H44N4O5/c1-2-29(23(31)10-6-9-20-11-14-26-15-12-20)18-22(30)28-21(17-24(32)33)25(34)27-16-13-19-7-4-3-5-8-19/h19-21,26H,2-18H2,1H3,(H,27,34)(H,28,30)(H,32,33)/t21-/m0/s1
InChIKeyCJNYEVSPMJVADZ-NRFANRHFSA-N
XLogP2.05
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 10698729) is (3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCC1CCCCC1)C(=O)CCCC1CCNCC1.
What is the InChIKey of (3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is CJNYEVSPMJVADZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H44N4O5/c1-2-29(23(31)10-6-9-20-11-14-26-15-12-20)18-22(30)28-21(17-24(32)33)25(34)27-16-13-19-7-4-3-5-8-19/h19-21,26H,2-18H2,1H3,(H,27,34)(H,28,30)(H,32,33)/t21-/m0/s1.
What are the key properties of (3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 480.65 g/mol, XLogP of 2.05, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-cyclohexylethylamino)-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10698729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).