(3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

C32H54N4O7 — CID 54132064

IUPAC(3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)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(C1CCC(C2CCCCC2)CC1)[C@@H](C)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C32H54N4O7/c1-3-35(29(38)11-7-8-23-16-18-33-19-17-23)21-28(37)34-27(20-30(39)40)31(41)36(22(2)32(42)43)26-14-12-25(13-15-26)24-9-5-4-6-10-24/h22-27,33H,3-21H2,1-2H3,(H,34,37)(H,39,40)(H,42,43)/t22-,25?,26?,27-/m0/s1
InChIKeyNVBJPGLWODGXIA-BKYGCCQFSA-N
MW606.81 g/mol
LogP3.41
Rot. Bonds15

About (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 54132064) has the molecular formula C32H54N4O7 and a molecular weight of 606.81 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
PubChem CID54132064
Molecular FormulaC32H54N4O7
Molecular Weight606.81 g/mol
Exact Mass606.40
IUPAC Name(3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)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(C1CCC(C2CCCCC2)CC1)[C@@H](C)C(=O)O)C(=O)CCCC1CCNCC1
InChIInChI=1S/C32H54N4O7/c1-3-35(29(38)11-7-8-23-16-18-33-19-17-23)21-28(37)34-27(20-30(39)40)31(41)36(22(2)32(42)43)26-14-12-25(13-15-26)24-9-5-4-6-10-24/h22-27,33H,3-21H2,1-2H3,(H,34,37)(H,39,40)(H,42,43)/t22-,25?,26?,27-/m0/s1
InChIKeyNVBJPGLWODGXIA-BKYGCCQFSA-N
XLogP3.41
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.81
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-[[carboxy(cyclohexyl)methyl]amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid
CID 70211007
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-[[(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-[[(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
(4S)-4-amino-2-(2-cyclohexylethyl)-2-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-oxohexanedioic acid
CID 70210208
(3S,5R)-3,6-diamino-5-(cyclohexylmethyl)-5-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4,6-dioxohexanoic acid
CID 139898349
(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-[[(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)-3-amino-5-(aminomethyl)-7-[ethyl(4-piperidin-4-ylbutanoyl)amino]-4,6-dioxoheptanoic acid
CID 67603312
(3S)-4-[[(1S)-2-(1-adamantyl)-1-carboxyethyl]-[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-3-amino-4-oxobutanoic acid
CID 67603960
3-cyclohexyl-N-ethyl-N-(piperidin-4-ylmethyl)propanamide
CID 79720313
5-(dithiolan-3-yl)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pentanamide
CID 134057623

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid (CID 54132064) is (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)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(C1CCC(C2CCCCC2)CC1)[C@@H](C)C(=O)O)C(=O)CCCC1CCNCC1.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is NVBJPGLWODGXIA-BKYGCCQFSA-N. The full InChI is InChI=1S/C32H54N4O7/c1-3-35(29(38)11-7-8-23-16-18-33-19-17-23)21-28(37)34-27(20-30(39)40)31(41)36(22(2)32(42)43)26-14-12-25(13-15-26)24-9-5-4-6-10-24/h22-27,33H,3-21H2,1-2H3,(H,34,37)(H,39,40)(H,42,43)/t22-,25?,26?,27-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 606.81 g/mol, XLogP of 3.41, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxyethyl]-(4-cyclohexylcyclohexyl)amino]-3-[[2-[ethyl(4-piperidin-4-ylbutanoyl)amino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54132064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).