trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide

C28H33ClN4O5S2 — CID 91226698

IUPACtrans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C28H33ClN4O5S2/c29-25-11-10-21(39-25)12-15-40(37,38)31-24-9-5-13-32(28(24)36)18-26(34)33-14-4-8-20(33)17-30-27(35)23-16-22(23)19-6-2-1-3-7-19/h1-3,6-7,10-12,15,20,22-24,31H,4-5,8-9,13-14,16-18H2,(H,30,35)/t20-,22-,23+,24-/m0/s1
InChIKeyFJPXJLKXGLWWBG-XGAJZPNHSA-N
MW605.18 g/mol
LogP3.19
Rot. Bonds10

About trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 91226698) has the molecular formula C28H33ClN4O5S2 and a molecular weight of 605.18 g/mol. Its IUPAC name is trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID91226698
Molecular FormulaC28H33ClN4O5S2
Molecular Weight605.18 g/mol
Exact Mass604.16
IUPAC Nametrans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C28H33ClN4O5S2/c29-25-11-10-21(39-25)12-15-40(37,38)31-24-9-5-13-32(28(24)36)18-26(34)33-14-4-8-20(33)17-30-27(35)23-16-22(23)19-6-2-1-3-7-19/h1-3,6-7,10-12,15,20,22-24,31H,4-5,8-9,13-14,16-18H2,(H,30,35)/t20-,22-,23+,24-/m0/s1
InChIKeyFJPXJLKXGLWWBG-XGAJZPNHSA-N
XLogP3.19
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.18
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-phenylurea
CID 91170400
1-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(4-phenoxyphenyl)urea
CID 20581024
N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-methylbutanamide
CID 90700134
N-[[(2R)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 91081299
N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]pyridine-4-carboxamide
CID 59056663
1-[[(2S)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 59056278
1-(3-chlorophenyl)-3-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]urea
CID 90704112
N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 59056865
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-[2-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 20580959
N-[[1-[2-[3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-oxo-1H-quinoline-4-carboxamide
CID 20581600
N-[[(2R)-1-[2-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 59056843
(E)-2-(5-chlorothiophen-2-yl)-N-[1-[2-[2-[(2-methylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-2-oxopiperidin-3-yl]ethenesulfonamide
CID 20580936

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide (CID 91226698) is trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide is O=C(NC[C@@H]1CCCN1C(=O)CN1CCC[C@H](NS(=O)(=O)C=Cc2ccc(Cl)s2)C1=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is FJPXJLKXGLWWBG-XGAJZPNHSA-N. The full InChI is InChI=1S/C28H33ClN4O5S2/c29-25-11-10-21(39-25)12-15-40(37,38)31-24-9-5-13-32(28(24)36)18-26(34)33-14-4-8-20(33)17-30-27(35)23-16-22(23)19-6-2-1-3-7-19/h1-3,6-7,10-12,15,20,22-24,31H,4-5,8-9,13-14,16-18H2,(H,30,35)/t20-,22-,23+,24-/m0/s1.
What are the key properties of trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 605.18 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[[(2S)-1-[2-[(3S)-3-[2-(5-chlorothiophen-2-yl)ethenylsulfonylamino]-2-oxopiperidin-1-yl]acetyl]pyrrolidin-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 91226698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).