(2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide

C22H32N4O5S — CID 11887590

IUPAC(2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C22H32N4O5S/c1-16(27)26-13-12-25(32(30,31)18-10-6-3-7-11-18)15-20(26)22(29)24-19(21(23)28)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-15H2,1H3,(H2,23,28)(H,24,29)/t19-,20-/m0/s1
InChIKeyGORONBPZODIXCJ-PMACEKPBSA-N
MW464.59 g/mol
LogP0.85
Rot. Bonds7

About (2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide

(2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide (PubChem CID 11887590) has the molecular formula C22H32N4O5S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide
PubChem CID11887590
Molecular FormulaC22H32N4O5S
Molecular Weight464.59 g/mol
Exact Mass464.21
IUPAC Name(2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide
SMILESCC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIInChI=1S/C22H32N4O5S/c1-16(27)26-13-12-25(32(30,31)18-10-6-3-7-11-18)15-20(26)22(29)24-19(21(23)28)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-15H2,1H3,(H2,23,28)(H,24,29)/t19-,20-/m0/s1
InChIKeyGORONBPZODIXCJ-PMACEKPBSA-N
XLogP0.85
TPSA129.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2S)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carboxamide
CID 7164924
(2R)-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1,4-bis(methylsulfonyl)piperazine-2-carboxamide
CID 7164968
3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-1-N-phenyl-4-(piperidine-4-carbonyl)piperazine-1,3-dicarboxamide
CID 78455417
3-N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-4-(morpholine-4-carbonyl)-1-N-phenylpiperazine-1,3-dicarboxamide
CID 78455411
(3S)-3-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-1-N-phenyl-4-(thiophene-2-carbonyl)piperazine-1,3-dicarboxamide
CID 7164917
methyl (2S)-2-[[(2R)-1-(benzenesulfonyl)-4-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]-3-cyclohexylpropanoate
CID 45361720
methyl (2R)-2-[[(2R)-4-(benzenesulfonyl)-1-(piperidine-4-carbonyl)piperazine-2-carbonyl]amino]propanoate
CID 7664036
(2S)-N-[(2S)-1-amino-3-(2-methylphenyl)-1-oxopropan-2-yl]-1-(benzenesulfonyl)piperidine-2-carboxamide
CID 59428659
1-acetyl-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-2-carboxamide
CID 23848938
N-(1-amino-3-cyclohexyl-1-oxopropan-2-yl)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carboxamide
CID 163175820
4-(benzenesulfonyl)-N-methyl-1-propan-2-ylpiperazine-2-carboxamide
CID 175656886
(2R)-1,4-bis(benzenesulfonyl)-N-[(1R)-1-phenylethyl]piperazine-2-carboxamide
CID 1106368

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide (CID 11887590) is (2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide is CC(=O)N1CCN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N[C@@H](CC1CCCCC1)C(N)=O.
What is the InChIKey of (2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide?
The InChIKey is GORONBPZODIXCJ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32N4O5S/c1-16(27)26-13-12-25(32(30,31)18-10-6-3-7-11-18)15-20(26)22(29)24-19(21(23)28)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-15H2,1H3,(H2,23,28)(H,24,29)/t19-,20-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide?
(2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide has a molecular weight of 464.59 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(2S)-1-amino-3-cyclohexyl-1-oxopropan-2-yl]-4-(benzenesulfonyl)piperazine-2-carboxamide is sourced from PubChem (CID 11887590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).