(3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

C28H31N5O5S — CID 89246885

IUPAC(3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
SMILESCC(=O)c1csc(NC(=O)C([C@@H](C)c2ccccc2)N2C(=O)N[C@@H](c3ccc(OCCN(C)C)cc3)C2=O)n1
InChIInChI=1S/C28H31N5O5S/c1-17(19-8-6-5-7-9-19)24(25(35)31-27-29-22(16-39-27)18(2)34)33-26(36)23(30-28(33)37)20-10-12-21(13-11-20)38-15-14-32(3)4/h5-13,16-17,23-24H,14-15H2,1-4H3,(H,30,37)(H,29,31,35)/t17-,23-,24?/m0/s1
InChIKeyJMCXGAQGANVIMX-NVQCTNQPSA-N
MW549.65 g/mol
LogP3.69
Rot. Bonds11

About (3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide

(3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (PubChem CID 89246885) has the molecular formula C28H31N5O5S and a molecular weight of 549.65 g/mol. Its IUPAC name is (3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
PubChem CID89246885
Molecular FormulaC28H31N5O5S
Molecular Weight549.65 g/mol
Exact Mass549.20
IUPAC Name(3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide
SMILESCC(=O)c1csc(NC(=O)C([C@@H](C)c2ccccc2)N2C(=O)N[C@@H](c3ccc(OCCN(C)C)cc3)C2=O)n1
InChIInChI=1S/C28H31N5O5S/c1-17(19-8-6-5-7-9-19)24(25(35)31-27-29-22(16-39-27)18(2)34)33-26(36)23(30-28(33)37)20-10-12-21(13-11-20)38-15-14-32(3)4/h5-13,16-17,23-24H,14-15H2,1-4H3,(H,30,37)(H,29,31,35)/t17-,23-,24?/m0/s1
InChIKeyJMCXGAQGANVIMX-NVQCTNQPSA-N
XLogP3.69
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.65
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide (CID 89246885) is (3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is CC(=O)c1csc(NC(=O)C([C@@H](C)c2ccccc2)N2C(=O)N[C@@H](c3ccc(OCCN(C)C)cc3)C2=O)n1.
What is the InChIKey of (3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
The InChIKey is JMCXGAQGANVIMX-NVQCTNQPSA-N. The full InChI is InChI=1S/C28H31N5O5S/c1-17(19-8-6-5-7-9-19)24(25(35)31-27-29-22(16-39-27)18(2)34)33-26(36)23(30-28(33)37)20-10-12-21(13-11-20)38-15-14-32(3)4/h5-13,16-17,23-24H,14-15H2,1-4H3,(H,30,37)(H,29,31,35)/t17-,23-,24?/m0/s1.
What are the key properties of (3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide?
(3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide has a molecular weight of 549.65 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(4-acetyl-1,3-thiazol-2-yl)-2-[(4S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-2,5-dioxoimidazolidin-1-yl]-3-phenylbutanamide is sourced from PubChem (CID 89246885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).