N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide

C28H38N4O4S — CID 71717397

IUPACN-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide
SMILESCC(C)CC(NC(=O)N1CCNCC1)C(=O)NC(/C=C\S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C28H38N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,15,20,22,24,26,29H,13-14,16-19,21H2,1-2H3,(H,30,33)(H,31,34)/b20-15-
InChIKeyAXSMOEDHJONYII-HKWRFOASSA-N
MW526.70 g/mol
LogP3.12
Rot. Bonds11

About N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide

N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide (PubChem CID 71717397) has the molecular formula C28H38N4O4S and a molecular weight of 526.70 g/mol. Its IUPAC name is N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide
PubChem CID71717397
Molecular FormulaC28H38N4O4S
Molecular Weight526.70 g/mol
Exact Mass526.26
IUPAC NameN-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide
SMILESCC(C)CC(NC(=O)N1CCNCC1)C(=O)NC(/C=C\S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C28H38N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,15,20,22,24,26,29H,13-14,16-19,21H2,1-2H3,(H,30,33)(H,31,34)/b20-15-
InChIKeyAXSMOEDHJONYII-HKWRFOASSA-N
XLogP3.12
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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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CID 9829299
CID 9829299
Nalpha-[(4-Methylpiperazin-1-Yl)carbonyl]-N-[(3s)-1-Phenyl-5-(Phenylsulfonyl)pentan-3-Yl]-L-Phenylalaninamide
CID 52946595
Ac-hPhe-Leu-Phe-LeuVSMe
CID 11693148
(S)-2-Amino-N-((S,E)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl)pentanamide
CID 23643986
97Bym00asd
CID 154572858
GW42I0S4HD
CID 154572904
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?
The IUPAC name of N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide (CID 71717397) is N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide is CC(C)CC(NC(=O)N1CCNCC1)C(=O)NC(/C=C\S(=O)(=O)c1ccccc1)CCc1ccccc1.
What is the InChIKey of N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?
The InChIKey is AXSMOEDHJONYII-HKWRFOASSA-N. The full InChI is InChI=1S/C28H38N4O4S/c1-22(2)21-26(31-28(34)32-18-16-29-17-19-32)27(33)30-24(14-13-23-9-5-3-6-10-23)15-20-37(35,36)25-11-7-4-8-12-25/h3-12,15,20,22,24,26,29H,13-14,16-19,21H2,1-2H3,(H,30,33)(H,31,34)/b20-15-.
What are the key properties of N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide?
N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide has a molecular weight of 526.70 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(Z)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]piperazine-1-carboxamide is sourced from PubChem (CID 71717397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).