(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide

C29H31N5O3S — CID 24876108

IUPAC(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
SMILESC[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)c1ccccc1
InChIInChI=1S/C29H31N5O3S/c1-19(30-16-18-35)27(36)32-25(21-11-6-3-7-12-21)29(37)34-17-8-13-22(34)28-33-26-23(38-28)14-15-31-24(26)20-9-4-2-5-10-20/h2-7,9-12,14-15,19,22,25,30,35H,8,13,16-18H2,1H3,(H,32,36)/t19-,22-,25-/m0/s1
InChIKeyXYIDYSFTFMKKHF-JTJYXVOQSA-N
MW529.67 g/mol
LogP3.85
Rot. Bonds9

About (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide

(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 24876108) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
PubChem CID24876108
Molecular FormulaC29H31N5O3S
Molecular Weight529.67 g/mol
Exact Mass529.21
IUPAC Name(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide
SMILESC[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)c1ccccc1
InChIInChI=1S/C29H31N5O3S/c1-19(30-16-18-35)27(36)32-25(21-11-6-3-7-12-21)29(37)34-17-8-13-22(34)28-33-26-23(38-28)14-15-31-24(26)20-9-4-2-5-10-20/h2-7,9-12,14-15,19,22,25,30,35H,8,13,16-18H2,1H3,(H,32,36)/t19-,22-,25-/m0/s1
InChIKeyXYIDYSFTFMKKHF-JTJYXVOQSA-N
XLogP3.85
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
The IUPAC name of (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide (CID 24876108) is (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide.
What is the SMILES notation for (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
The canonical SMILES for (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide is C[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)nccc2s1)c1ccccc1.
What is the InChIKey of (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
The InChIKey is XYIDYSFTFMKKHF-JTJYXVOQSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-19(30-16-18-35)27(36)32-25(21-11-6-3-7-12-21)29(37)34-17-8-13-22(34)28-33-26-23(38-28)14-15-31-24(26)20-9-4-2-5-10-20/h2-7,9-12,14-15,19,22,25,30,35H,8,13,16-18H2,1H3,(H,32,36)/t19-,22-,25-/m0/s1.
What are the key properties of (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 529.67 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 24876108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).