(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide

C29H37N5O3S — CID 24876018

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide
SMILESC[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)C1CCCCC1
InChIInChI=1S/C29H37N5O3S/c1-19(30-16-18-35)26(36)32-24(21-11-6-3-7-12-21)29(37)34-17-8-13-23(34)27-33-25-22(14-15-31-28(25)38-27)20-9-4-2-5-10-20/h2,4-5,9-10,14-15,19,21,23-24,30,35H,3,6-8,11-13,16-18H2,1H3,(H,32,36)/t19-,23-,24-/m0/s1
InChIKeyHPRSAEZVMJVKPT-IGKWTDBASA-N
MW535.71 g/mol
LogP4.06
Rot. Bonds9

About (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide (PubChem CID 24876018) has the molecular formula C29H37N5O3S and a molecular weight of 535.71 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide
PubChem CID24876018
Molecular FormulaC29H37N5O3S
Molecular Weight535.71 g/mol
Exact Mass535.26
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide
SMILESC[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)C1CCCCC1
InChIInChI=1S/C29H37N5O3S/c1-19(30-16-18-35)26(36)32-24(21-11-6-3-7-12-21)29(37)34-17-8-13-23(34)27-33-25-22(14-15-31-28(25)38-27)20-9-4-2-5-10-20/h2,4-5,9-10,14-15,19,21,23-24,30,35H,3,6-8,11-13,16-18H2,1H3,(H,32,36)/t19-,23-,24-/m0/s1
InChIKeyHPRSAEZVMJVKPT-IGKWTDBASA-N
XLogP4.06
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide (CID 24876018) is (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide is C[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)ccnc2s1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide?
The InChIKey is HPRSAEZVMJVKPT-IGKWTDBASA-N. The full InChI is InChI=1S/C29H37N5O3S/c1-19(30-16-18-35)26(36)32-24(21-11-6-3-7-12-21)29(37)34-17-8-13-23(34)27-33-25-22(14-15-31-28(25)38-27)20-9-4-2-5-10-20/h2,4-5,9-10,14-15,19,21,23-24,30,35H,3,6-8,11-13,16-18H2,1H3,(H,32,36)/t19-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide has a molecular weight of 535.71 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-oxo-2-[(2S)-2-(7-phenyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)pyrrolidin-1-yl]ethyl]-2-(2-hydroxyethylamino)propanamide is sourced from PubChem (CID 24876018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).