5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

C28H33N5O2S — CID 156907331

IUPAC5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCNC3=O)s2)c1
InChIInChI=1S/C28H33N5O2S/c1-17-6-7-21(33-22-14-29-15-22)13-24(17)27(34)32-18(2)19-4-3-5-20(12-19)26-9-8-23(36-26)16-31-25-10-11-30-28(25)35/h3-9,12-13,18,22,25,29,31,33H,10-11,14-16H2,1-2H3,(H,30,35)(H,32,34)/t18-,25?/m1/s1
InChIKeyNFWQGKLIEDRSFG-YDONVPIESA-N
MW503.67 g/mol
LogP3.58
Rot. Bonds9

About 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide

5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide (PubChem CID 156907331) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide.

Molecular Properties

Compound Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
PubChem CID156907331
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCNC3=O)s2)c1
InChIInChI=1S/C28H33N5O2S/c1-17-6-7-21(33-22-14-29-15-22)13-24(17)27(34)32-18(2)19-4-3-5-20(12-19)26-9-8-23(36-26)16-31-25-10-11-30-28(25)35/h3-9,12-13,18,22,25,29,31,33H,10-11,14-16H2,1-2H3,(H,30,35)(H,32,34)/t18-,25?/m1/s1
InChIKeyNFWQGKLIEDRSFG-YDONVPIESA-N
XLogP3.58
TPSA94.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

Verosudil
CID 66906051
CID 155801617
CID 155801617
5-[(azetidin-3-yl)amino]-2-methyl-N-[(1R)-1-(3-{5-[(pyrrolidin-1-yl)methyl]thiophen-2-yl}phenyl)ethyl]benzamide
CID 155801618
5-[(azetidin-3-yl)amino]-N-[(1R)-1-{3-[5-({[(1R,3S)-3-hydroxycyclopentyl]amino}methyl)thiophen-2-yl]phenyl}ethyl]-2-methylbenzamide
CID 155801621
N-[(1R)-1-(3-{5-[(acetylamino)methyl]thiophen-2-yl}phenyl)ethyl]-5-[(azetidin-3-yl)amino]-2-methylbenzamide
CID 155801622
5-(azetidin-3-ylamino)-2-methyl-~{N}-[(1~{R})-1-[3-[5-[[[(3~{R})-oxolan-3-yl]amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide
CID 155801623
SARS-CoV-2 PLpro Inhibitor, 65
CID 156907310
SARS-CoV-2-IN-95
CID 156907317
SARS-CoV-2 PLpro Inhibitor, 75
CID 156907319
SARS-CoV-2 PLpro Inhibitor, 76
CID 156907320
SARS-CoV-2 PLpro Inhibitor, 80
CID 156907323
SARS-CoV-2 PLpro Inhibitor, 81
CID 156907324

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The IUPAC name of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide (CID 156907331) is 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide.
What is the SMILES notation for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The canonical SMILES for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCNC3=O)s2)c1.
What is the InChIKey of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
The InChIKey is NFWQGKLIEDRSFG-YDONVPIESA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-17-6-7-21(33-22-14-29-15-22)13-24(17)27(34)32-18(2)19-4-3-5-20(12-19)26-9-8-23(36-26)16-31-25-10-11-30-28(25)35/h3-9,12-13,18,22,25,29,31,33H,10-11,14-16H2,1-2H3,(H,30,35)(H,32,34)/t18-,25?/m1/s1.
What are the key properties of 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide?
5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide has a molecular weight of 503.67 g/mol, XLogP of 3.58, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylamino)-2-methyl-N-[(1R)-1-[3-[5-[[(2-oxopyrrolidin-3-yl)amino]methyl]thiophen-2-yl]phenyl]ethyl]benzamide is sourced from PubChem (CID 156907331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).