4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide

C28H32N6O3S — CID 137642813

IUPAC4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
SMILESCN1CCN(CC1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)NC4=NC(=CS4)C5=CC=CC=C5
InChIInChI=1S/C28H32N6O3S/c1-32-15-17-33(18-16-32)28(37)30-24(21-11-6-3-7-12-21)26(36)34-14-8-13-23(34)25(35)31-27-29-22(19-38-27)20-9-4-2-5-10-20/h2-7,9-12,19,23-24H,8,13-18H2,1H3,(H,30,37)(H,29,31,35)/t23-,24+/m0/s1
InChIKeyISXXMOWZQAKAEJ-BJKOFHAPSA-N
MW532.70 g/mol
LogP3.00
Rot. Bonds6

About 4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide

4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide (PubChem CID 137642813) has the molecular formula C28H32N6O3S and a molecular weight of 532.70 g/mol. Its IUPAC name is 4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
PubChem CID137642813
Molecular FormulaC28H32N6O3S
Molecular Weight532.70 g/mol
Exact Mass532.23
IUPAC Name4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide
SMILESCN1CCN(CC1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)NC4=NC(=CS4)C5=CC=CC=C5
InChIInChI=1S/C28H32N6O3S/c1-32-15-17-33(18-16-32)28(37)30-24(21-11-6-3-7-12-21)26(36)34-14-8-13-23(34)25(35)31-27-29-22(19-38-27)20-9-4-2-5-10-20/h2-7,9-12,19,23-24H,8,13-18H2,1H3,(H,30,37)(H,29,31,35)/t23-,24+/m0/s1
InChIKeyISXXMOWZQAKAEJ-BJKOFHAPSA-N
XLogP3.00
TPSA126.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity825

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.70
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide (CID 137642813) is 4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide is CN1CCN(CC1)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N3CCC[C@H]3C(=O)NC4=NC(=CS4)C5=CC=CC=C5.
What is the InChIKey of 4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide?
The InChIKey is ISXXMOWZQAKAEJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-32-15-17-33(18-16-32)28(37)30-24(21-11-6-3-7-12-21)26(36)34-14-8-13-23(34)25(35)31-27-29-22(19-38-27)20-9-4-2-5-10-20/h2-7,9-12,19,23-24H,8,13-18H2,1H3,(H,30,37)(H,29,31,35)/t23-,24+/m0/s1.
What are the key properties of 4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide?
4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide has a molecular weight of 532.70 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidin-1-yl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 137642813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).