4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

C26H45N5O6 — CID 21263312

IUPAC4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCN(CC(=O)NC(CC(=O)O)C(=O)NC(CC1CCCCC1)C(N)=O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C26H45N5O6/c1-2-31(23(33)10-6-9-18-11-13-28-14-12-18)17-22(32)29-21(16-24(34)35)26(37)30-20(25(27)36)15-19-7-4-3-5-8-19/h18-21,28H,2-17H2,1H3,(H2,27,36)(H,29,32)(H,30,37)(H,34,35)
InChIKeyPWINFPFVCZSLBF-UHFFFAOYSA-N
MW523.68 g/mol
LogP0.90
Rot. Bonds15

About 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 21263312) has the molecular formula C26H45N5O6 and a molecular weight of 523.68 g/mol. Its IUPAC name is 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID21263312
Molecular FormulaC26H45N5O6
Molecular Weight523.68 g/mol
Exact Mass523.34
IUPAC Name4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
SMILESCCN(CC(=O)NC(CC(=O)O)C(=O)NC(CC1CCCCC1)C(N)=O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C26H45N5O6/c1-2-31(23(33)10-6-9-18-11-13-28-14-12-18)17-22(32)29-21(16-24(34)35)26(37)30-20(25(27)36)15-19-7-4-3-5-8-19/h18-21,28H,2-17H2,1H3,(H2,27,36)(H,29,32)(H,30,37)(H,34,35)
InChIKeyPWINFPFVCZSLBF-UHFFFAOYSA-N
XLogP0.90
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-[[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 10556355
(3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 70211007
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 20639626
(3S)-4-[[(1S)-1-carboxy-2-cyclohexylethyl]amino]-3-[[2-[ethyl-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 15547268
(3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 54132064
(3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid
CID 139898349
(4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid
CID 70210208
(3S)-3-amino-4-[[(1S)-1-carboxy-2-cyclopentylethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 67603959
(3S)-4-[[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-(methylamino)-4-oxobutanoic acid
CID 59936843
(3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid
CID 67603312
3-cyclohexyl-N-ethyl-N-(piperidin-4-ylmethyl)propanamide
CID 79720313
4-cyclohexyl-N-[(2R)-1-hydrazinyl-1,4-dioxopentan-2-yl]butanamide
CID 162387943

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 21263312) is 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is CCN(CC(=O)NC(CC(=O)O)C(=O)NC(CC1CCCCC1)C(N)=O)C(=O)CCCC1CCNCC1.
What is the InChIKey of 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is PWINFPFVCZSLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N5O6/c1-2-31(23(33)10-6-9-18-11-13-28-14-12-18)17-22(32)29-21(16-24(34)35)26(37)30-20(25(27)36)15-19-7-4-3-5-8-19/h18-21,28H,2-17H2,1H3,(H2,27,36)(H,29,32)(H,30,37)(H,34,35).
What are the key properties of 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 523.68 g/mol, XLogP of 0.90, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 21263312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).