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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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).