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

C29H40N4O4S — CID 10414930

IUPACN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C29H40N4O4S/c1-23(2)22-27(31-29(35)33-19-17-32(3)18-20-33)28(34)30-25(15-14-24-10-6-4-7-11-24)16-21-38(36,37)26-12-8-5-9-13-26/h4-13,16,21,23,25,27H,14-15,17-20,22H2,1-3H3,(H,30,34)(H,31,35)/b21-16+/t25-,27-/m0/s1
InChIKeyKNEPKVBKFJCPLE-ZXDVGYGBSA-N
MW540.73 g/mol
LogP3.46
Rot. Bonds11

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

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide (PubChem CID 10414930) has the molecular formula C29H40N4O4S and a molecular weight of 540.73 g/mol. Its IUPAC name is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-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]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
PubChem CID10414930
Molecular FormulaC29H40N4O4S
Molecular Weight540.73 g/mol
Exact Mass540.28
IUPAC NameN-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1
InChIInChI=1S/C29H40N4O4S/c1-23(2)22-27(31-29(35)33-19-17-32(3)18-20-33)28(34)30-25(15-14-24-10-6-4-7-11-24)16-21-38(36,37)26-12-8-5-9-13-26/h4-13,16,21,23,25,27H,14-15,17-20,22H2,1-3H3,(H,30,34)(H,31,35)/b21-16+/t25-,27-/m0/s1
InChIKeyKNEPKVBKFJCPLE-ZXDVGYGBSA-N
XLogP3.46
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-propylpiperazine-1-carboxamide
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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
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N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-ethylpiperazine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-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]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide (CID 10414930) is N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-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]-4-methyl-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]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide is CC(C)C[C@H](NC(=O)N1CCN(C)CC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1.
What is the InChIKey of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
The InChIKey is KNEPKVBKFJCPLE-ZXDVGYGBSA-N. The full InChI is InChI=1S/C29H40N4O4S/c1-23(2)22-27(31-29(35)33-19-17-32(3)18-20-33)28(34)30-25(15-14-24-10-6-4-7-11-24)16-21-38(36,37)26-12-8-5-9-13-26/h4-13,16,21,23,25,27H,14-15,17-20,22H2,1-3H3,(H,30,34)(H,31,35)/b21-16+/t25-,27-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide?
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide has a molecular weight of 540.73 g/mol, XLogP of 3.46, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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]-4-methyl-1-oxopentan-2-yl]-4-methylpiperazine-1-carboxamide is sourced from PubChem (CID 10414930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).