1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide

C23H40N4O4 — CID 16732149

IUPAC1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1CCCC(C(N)=O)C1)C(C)C
InChIInChI=1S/C23H40N4O4/c1-15(2)20(25-16(3)28)22(30)26-19(12-11-17-8-5-4-6-9-17)23(31)27-13-7-10-18(14-27)21(24)29/h15,17-20H,4-14H2,1-3H3,(H2,24,29)(H,25,28)(H,26,30)/t18?,19-,20-/m0/s1
InChIKeyHXQTVQIOHAHXKA-YPJRHXLCSA-N
MW436.60 g/mol
LogP1.72
Rot. Bonds9

About 1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide

1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide (PubChem CID 16732149) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide
PubChem CID16732149
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide
SMILESCC(=O)N[C@H](C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1CCCC(C(N)=O)C1)C(C)C
InChIInChI=1S/C23H40N4O4/c1-15(2)20(25-16(3)28)22(30)26-19(12-11-17-8-5-4-6-9-17)23(31)27-13-7-10-18(14-27)21(24)29/h15,17-20H,4-14H2,1-3H3,(H2,24,29)(H,25,28)(H,26,30)/t18?,19-,20-/m0/s1
InChIKeyHXQTVQIOHAHXKA-YPJRHXLCSA-N
XLogP1.72
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 162515909
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cycloheptanecarboxamide
CID 155516492
N-[(2S)-1-[3-[4-(3-aminopropylamino)butylamino]propylamino]-3-cyclohexyl-1-oxopropan-2-yl]cyclopentanecarboxamide
CID 155529699
N-[1-({2-[butyl(methyl)amino]ethyl}amino)-3-methyl-1-oxobutan-2-yl]-4-methylcyclohexanecarboxamide
CID 16187659
(R)-2-[(Formyl-hydroxy-amino)-methyl]-hexanoic acid [2-cyclohexyl-1-((S)-dimethyl-carbamoyl)-ethyl]-amide
CID 9842284
(2S)-1-butanoyl-N-[(2S)-3-cyclohexyl-1-[[1-[[1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-1-[[3-[[(2S)-1-(dimethylamino)propan-2-yl]amino]-3-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxodecan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 153581519
Proline scaffold, 34
CID 42618131
N-{2-[(1R,5S)-2-[(1-carbamoyl-3-cyclopropyl-1-oxopropan-2-yl)carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl}-2-acetamido-3-methylbutanamide
CID 23644719
ethyl 4-{[N-(cyclohexylcarbonyl)leucyl]amino}piperidine-1-carboxylate
CID 3244566
Cyclohexanecarboxylic acid {1-[(cyclohexyl-methyl-carbamoyl)-methyl]-piperidin-4-yl}-amide
CID 6603003
ethyl 4-({N-[(4-methylcyclohexyl)carbonyl]leucyl}amino)piperidine-1-carboxylate
CID 9550536
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-cyclohexylpropanamide
CID 9798760

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide (CID 16732149) is 1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide is CC(=O)N[C@H](C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1CCCC(C(N)=O)C1)C(C)C.
What is the InChIKey of 1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide?
The InChIKey is HXQTVQIOHAHXKA-YPJRHXLCSA-N. The full InChI is InChI=1S/C23H40N4O4/c1-15(2)20(25-16(3)28)22(30)26-19(12-11-17-8-5-4-6-9-17)23(31)27-13-7-10-18(14-27)21(24)29/h15,17-20H,4-14H2,1-3H3,(H2,24,29)(H,25,28)(H,26,30)/t18?,19-,20-/m0/s1.
What are the key properties of 1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide?
1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide has a molecular weight of 436.60 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-cyclohexylbutanoyl]piperidine-3-carboxamide is sourced from PubChem (CID 16732149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).