(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide

C30H32N4O3S — CID 24876110

IUPAC(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide
SMILESC[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)c1ccccc1
InChIInChI=1S/C30H32N4O3S/c1-20(31-17-19-35)28(36)32-26(22-12-6-3-7-13-22)30(37)34-18-9-15-24(34)29-33-27-23(14-8-16-25(27)38-29)21-10-4-2-5-11-21/h2-8,10-14,16,20,24,26,31,35H,9,15,17-19H2,1H3,(H,32,36)/t20-,24-,26-/m0/s1
InChIKeyABHFGGCIVFRLEK-RJWMVNQGSA-N
MW528.68 g/mol
LogP4.45
Rot. Bonds9

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

(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide (PubChem CID 24876110) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-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-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide
PubChem CID24876110
Molecular FormulaC30H32N4O3S
Molecular Weight528.68 g/mol
Exact Mass528.22
IUPAC Name(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide
SMILESC[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)c1ccccc1
InChIInChI=1S/C30H32N4O3S/c1-20(31-17-19-35)28(36)32-26(22-12-6-3-7-13-22)30(37)34-18-9-15-24(34)29-33-27-23(14-8-16-25(27)38-29)21-10-4-2-5-11-21/h2-8,10-14,16,20,24,26,31,35H,9,15,17-19H2,1H3,(H,32,36)/t20-,24-,26-/m0/s1
InChIKeyABHFGGCIVFRLEK-RJWMVNQGSA-N
XLogP4.45
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-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-benzothiazol-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-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide (CID 24876110) is (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-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-benzothiazol-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-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide is C[C@H](NCCO)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(-c3ccccc3)cccc2s1)c1ccccc1.
What is the InChIKey of (2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
The InChIKey is ABHFGGCIVFRLEK-RJWMVNQGSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-20(31-17-19-35)28(36)32-26(22-12-6-3-7-13-22)30(37)34-18-9-15-24(34)29-33-27-23(14-8-16-25(27)38-29)21-10-4-2-5-11-21/h2-8,10-14,16,20,24,26,31,35H,9,15,17-19H2,1H3,(H,32,36)/t20-,24-,26-/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-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide?
(2S)-2-(2-hydroxyethylamino)-N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide has a molecular weight of 528.68 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-benzothiazol-2-yl)pyrrolidin-1-yl]ethyl]propanamide is sourced from PubChem (CID 24876110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).