(2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

C35H43N5O4 — CID 87356540

IUPAC(2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C=O)C(C)(C)CN1CC(=O)N2[C@@H]1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccc2ccccc2c1
InChIInChI=1S/C35H43N5O4/c1-24(36-4)33(43)37-30(22-41)35(2,3)23-39-21-32(42)40-29(19-26-14-15-27-12-8-9-13-28(27)18-26)34(44)38(20-31(39)40)17-16-25-10-6-5-7-11-25/h5-15,18,22,24,29-31,36H,16-17,19-21,23H2,1-4H3,(H,37,43)/t24-,29-,30+,31+/m0/s1
InChIKeyONTPCPQHPFNHMN-DPGPWOJDSA-N
MW597.76 g/mol
LogP2.62
Rot. Bonds12

About (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide

(2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (PubChem CID 87356540) has the molecular formula C35H43N5O4 and a molecular weight of 597.76 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
PubChem CID87356540
Molecular FormulaC35H43N5O4
Molecular Weight597.76 g/mol
Exact Mass597.33
IUPAC Name(2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C=O)C(C)(C)CN1CC(=O)N2[C@@H]1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccc2ccccc2c1
InChIInChI=1S/C35H43N5O4/c1-24(36-4)33(43)37-30(22-41)35(2,3)23-39-21-32(42)40-29(19-26-14-15-27-12-8-9-13-28(27)18-26)34(44)38(20-31(39)40)17-16-25-10-6-5-7-11-25/h5-15,18,22,24,29-31,36H,16-17,19-21,23H2,1-4H3,(H,37,43)/t24-,29-,30+,31+/m0/s1
InChIKeyONTPCPQHPFNHMN-DPGPWOJDSA-N
XLogP2.62
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide (CID 87356540) is (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C=O)C(C)(C)CN1CC(=O)N2[C@@H]1CN(CCc1ccccc1)C(=O)[C@@H]2Cc1ccc2ccccc2c1.
What is the InChIKey of (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
The InChIKey is ONTPCPQHPFNHMN-DPGPWOJDSA-N. The full InChI is InChI=1S/C35H43N5O4/c1-24(36-4)33(43)37-30(22-41)35(2,3)23-39-21-32(42)40-29(19-26-14-15-27-12-8-9-13-28(27)18-26)34(44)38(20-31(39)40)17-16-25-10-6-5-7-11-25/h5-15,18,22,24,29-31,36H,16-17,19-21,23H2,1-4H3,(H,37,43)/t24-,29-,30+,31+/m0/s1.
What are the key properties of (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide has a molecular weight of 597.76 g/mol, XLogP of 2.62, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4-[(5S,8aR)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-7-(2-phenylethyl)-2,5,8,8a-tetrahydroimidazo[1,2-a]pyrazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 87356540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).