(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

C26H39N5O6 — CID 20639626

IUPAC(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
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C26H39N5O6/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/h3-5,7-8,18,20-21,28H,2,6,9-17H2,1H3,(H2,27,36)(H,29,32)(H,30,37)(H,34,35)/t20-,21-/m0/s1
InChIKeyJAZCHODCSRBXHR-SFTDATJTSA-N
MW517.63 g/mol
LogP0.18
Rot. Bonds15

About (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

(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 (PubChem CID 20639626) has the molecular formula C26H39N5O6 and a molecular weight of 517.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID20639626
Molecular FormulaC26H39N5O6
Molecular Weight517.63 g/mol
Exact Mass517.29
IUPAC Name(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
SMILESCCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C26H39N5O6/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/h3-5,7-8,18,20-21,28H,2,6,9-17H2,1H3,(H2,27,36)(H,29,32)(H,30,37)(H,34,35)/t20-,21-/m0/s1
InChIKeyJAZCHODCSRBXHR-SFTDATJTSA-N
XLogP0.18
TPSA170.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 50.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[2-[ethyl(4-pyridin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoate
CID 70022800
(3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 54132064
5-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 123313269
(4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid
CID 70210208
(3S)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid
CID 67603312
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2,3-dimethylpentanamide
CID 71036532
(4S)-4-acetamido-5-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 10483007
ethyl 2-[[3,5-dichloro-2-hydroxy-4-(3-piperidin-4-ylpropyl)benzoyl]amino]-3-phenylpropanoate
CID 22094833
(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 101199390
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]octadecanamide
CID 54545084

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(=O)CCCC1CCNCC1.
What is the InChIKey of (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?
The InChIKey is JAZCHODCSRBXHR-SFTDATJTSA-N. The full InChI is InChI=1S/C26H39N5O6/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/h3-5,7-8,18,20-21,28H,2,6,9-17H2,1H3,(H2,27,36)(H,29,32)(H,30,37)(H,34,35)/t20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 517.63 g/mol, XLogP of 0.18, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 20639626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).