(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

C31H52N4O9 — CID 15547268

IUPAC(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
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)C(=O)CCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H52N4O9/c1-5-34(26(37)13-9-12-21-14-16-35(17-15-21)30(43)44-31(2,3)4)20-25(36)32-23(19-27(38)39)28(40)33-24(29(41)42)18-22-10-7-6-8-11-22/h21-24H,5-20H2,1-4H3,(H,32,36)(H,33,40)(H,38,39)(H,41,42)/t23-,24-/m0/s1
InChIKeyKEPWGDBWEZXCEJ-ZEQRLZLVSA-N
MW624.78 g/mol
LogP3.15
Rot. Bonds15

About (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

(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 (PubChem CID 15547268) has the molecular formula C31H52N4O9 and a molecular weight of 624.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15547268
Molecular FormulaC31H52N4O9
Molecular Weight624.78 g/mol
Exact Mass624.37
IUPAC Name(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
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)C(=O)CCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H52N4O9/c1-5-34(26(37)13-9-12-21-14-16-35(17-15-21)30(43)44-31(2,3)4)20-25(36)32-23(19-27(38)39)28(40)33-24(29(41)42)18-22-10-7-6-8-11-22/h21-24H,5-20H2,1-4H3,(H,32,36)(H,33,40)(H,38,39)(H,41,42)/t23-,24-/m0/s1
InChIKeyKEPWGDBWEZXCEJ-ZEQRLZLVSA-N
XLogP3.15
TPSA182.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.78
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

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
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
(3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 70211007
(2R)-2-acetamido-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 73424753
3-(1-ethoxycarbonylpiperidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20825377
(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-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 54132064
2-(diethylcarbamoyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 91041439
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]butanoic acid
CID 54240030
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 125180523
(2R)-3-cyclohexyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 68551431

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)O)C(=O)CCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of (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?
The InChIKey is KEPWGDBWEZXCEJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C31H52N4O9/c1-5-34(26(37)13-9-12-21-14-16-35(17-15-21)30(43)44-31(2,3)4)20-25(36)32-23(19-27(38)39)28(40)33-24(29(41)42)18-22-10-7-6-8-11-22/h21-24H,5-20H2,1-4H3,(H,32,36)(H,33,40)(H,38,39)(H,41,42)/t23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 624.78 g/mol, XLogP of 3.15, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15547268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).