N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide

C34H42N4O5S — CID 154572904

IUPACN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide
SMILESCOCCN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIInChI=1S/C34H42N4O5S/c1-43-25-24-37-20-22-38(23-21-37)34(40)36-32(27-29-13-7-3-8-14-29)33(39)35-30(18-17-28-11-5-2-6-12-28)19-26-44(41,42)31-15-9-4-10-16-31/h2-16,19,26,30,32H,17-18,20-25,27H2,1H3,(H,35,39)(H,36,40)/b26-19+/t30-,32-/m0/s1
InChIKeyZJNGNXSCNIZZIY-CMMOMNIYSA-N
MW618.80 g/mol
LogP3.68
Rot. Bonds14

About N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide (PubChem CID 154572904) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide
PubChem CID154572904
Molecular FormulaC34H42N4O5S
Molecular Weight618.80 g/mol
Exact Mass618.29
IUPAC NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide
SMILESCOCCN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChIInChI=1S/C34H42N4O5S/c1-43-25-24-37-20-22-38(23-21-37)34(40)36-32(27-29-13-7-3-8-14-29)33(39)35-30(18-17-28-11-5-2-6-12-28)19-26-44(41,42)31-15-9-4-10-16-31/h2-16,19,26,30,32H,17-18,20-25,27H2,1H3,(H,35,39)(H,36,40)/b26-19+/t30-,32-/m0/s1
InChIKeyZJNGNXSCNIZZIY-CMMOMNIYSA-N
XLogP3.68
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.80
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide with MolForge

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Related Compounds

K-777
CID 9851116
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CID 5287864
Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide
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Morpholine-4-Carboxylic Acid (1-(2-Benzylsulfanyl-1-Formyl-Ethylcarbamoyl)-2-Phenyl-Ethyl)-Amide
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CID 9829299
CID 9829299
Nalpha-[(4-Methylpiperazin-1-Yl)carbonyl]-N-[(3s)-1-Phenyl-5-(Phenylsulfonyl)pentan-3-Yl]-L-Phenylalaninamide
CID 52946595
97Bym00asd
CID 154572858
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-propylpiperazine-1-carboxamide
CID 168276350
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-propan-2-ylpiperazine-1-carboxamide
CID 168282190
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylpiperazine-1-carboxamide
CID 168286881
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
(Z)-N-(5-Guanidino-1-oxo-1-(5-phenyl-1-(phenylsulfonyl)pent-1-EN-3-ylamino)pentan-2-YL)-4-methylpiperazine-1-carboxamide
CID 25028695

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide?
The IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide (CID 154572904) is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide is COCCN1CCN(C(=O)N[C@@H](Cc2ccccc2)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]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide?
The InChIKey is ZJNGNXSCNIZZIY-CMMOMNIYSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-43-25-24-37-20-22-38(23-21-37)34(40)36-32(27-29-13-7-3-8-14-29)33(39)35-30(18-17-28-11-5-2-6-12-28)19-26-44(41,42)31-15-9-4-10-16-31/h2-16,19,26,30,32H,17-18,20-25,27H2,1H3,(H,35,39)(H,36,40)/b26-19+/t30-,32-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide?
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide has a molecular weight of 618.80 g/mol, XLogP of 3.68, 14 rotatable bonds, 2 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]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 154572904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).