N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide

C28H38N4O5S — CID 127030542

IUPACN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H](CCCO)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIInChI=1S/C28H38N4O5S/c1-31-17-19-32(20-18-31)28(35)30-26(13-8-21-33)27(34)29-24(15-14-23-9-4-2-5-10-23)16-22-38(36,37)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26,33H,8,13-15,17-21H2,1H3,(H,29,34)(H,30,35)/b22-16+/t24-,26-/m0/s1
InChIKeyXWWUXNKQFLBFAL-GQCXWPLSSA-N
MW542.70 g/mol
LogP2.19
Rot. Bonds12

About N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 127030542) has the molecular formula C28H38N4O5S and a molecular weight of 542.70 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID127030542
Molecular FormulaC28H38N4O5S
Molecular Weight542.70 g/mol
Exact Mass542.26
IUPAC NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCN1CCN(C(=O)N[C@@H](CCCO)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIInChI=1S/C28H38N4O5S/c1-31-17-19-32(20-18-31)28(35)30-26(13-8-21-33)27(34)29-24(15-14-23-9-4-2-5-10-23)16-22-38(36,37)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26,33H,8,13-15,17-21H2,1H3,(H,29,34)(H,30,35)/b22-16+/t24-,26-/m0/s1
InChIKeyXWWUXNKQFLBFAL-GQCXWPLSSA-N
XLogP2.19
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.70
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-(diaminomethylideneamino)oxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
CID 127032976
N-[2-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-oxoethyl]-4-methylpiperazine-1-carboxamide
CID 70285202
N-[1-[[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 3505067
N-[(2S)-1-[[(3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 54528051
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 67359022
4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-(phenylmethoxysulfamoyl)pent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide
CID 10348912
N-[(2S)-1-[[1-(4-bromophenyl)sulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 67610205
N-[(2S)-1-[[(3S)-1-naphthalen-2-ylsulfonyl-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54326290
4-methyl-N-[(2S)-1-oxo-3-phenyl-1-[[(E,3S)-5-phenyl-1-pyrimidin-2-ylpent-1-en-3-yl]amino]propan-2-yl]piperazine-1-carboxamide
CID 155522309
2-amino-N-[1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methylpentanamide
CID 69271657
N-[(2S)-1-[[(2S)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]morpholine-4-carboxamide
CID 54508039
[(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate
CID 58378089

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide (CID 127030542) is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide is CN1CCN(C(=O)N[C@@H](CCCO)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is XWWUXNKQFLBFAL-GQCXWPLSSA-N. The full InChI is InChI=1S/C28H38N4O5S/c1-31-17-19-32(20-18-31)28(35)30-26(13-8-21-33)27(34)29-24(15-14-23-9-4-2-5-10-23)16-22-38(36,37)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26,33H,8,13-15,17-21H2,1H3,(H,29,34)(H,30,35)/b22-16+/t24-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 542.70 g/mol, XLogP of 2.19, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-5-hydroxy-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 127030542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).