1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea

C23H34N4O4S2 — CID 5276601

IUPAC1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
SMILESCC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@H]2[C@H]1C1(SCCS1)C(=O)N2C(=O)C1CC1
InChIInChI=1S/C23H34N4O4S2/c1-13(2)17(25-22(31)24-15-5-3-4-6-15)20(29)26-10-9-16-18(26)23(32-11-12-33-23)21(30)27(16)19(28)14-7-8-14/h13-18H,3-12H2,1-2H3,(H2,24,25,31)/t16-,17-,18-/m0/s1
InChIKeyMILXUKWUIWWQOF-BZSNNMDCSA-N
MW494.68 g/mol
LogP2.18
Rot. Bonds5

About 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea

1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea (PubChem CID 5276601) has the molecular formula C23H34N4O4S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
PubChem CID5276601
Molecular FormulaC23H34N4O4S2
Molecular Weight494.68 g/mol
Exact Mass494.20
IUPAC Name1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
SMILESCC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@H]2[C@H]1C1(SCCS1)C(=O)N2C(=O)C1CC1
InChIInChI=1S/C23H34N4O4S2/c1-13(2)17(25-22(31)24-15-5-3-4-6-15)20(29)26-10-9-16-18(26)23(32-11-12-33-23)21(30)27(16)19(28)14-7-8-14/h13-18H,3-12H2,1-2H3,(H2,24,25,31)/t16-,17-,18-/m0/s1
InChIKeyMILXUKWUIWWQOF-BZSNNMDCSA-N
XLogP2.18
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea 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 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea?
The IUPAC name of 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea (CID 5276601) is 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea.
What is the SMILES notation for 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea?
The canonical SMILES for 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea is CC(C)[C@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@H]2[C@H]1C1(SCCS1)C(=O)N2C(=O)C1CC1.
What is the InChIKey of 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea?
The InChIKey is MILXUKWUIWWQOF-BZSNNMDCSA-N. The full InChI is InChI=1S/C23H34N4O4S2/c1-13(2)17(25-22(31)24-15-5-3-4-6-15)20(29)26-10-9-16-18(26)23(32-11-12-33-23)21(30)27(16)19(28)14-7-8-14/h13-18H,3-12H2,1-2H3,(H2,24,25,31)/t16-,17-,18-/m0/s1.
What are the key properties of 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea?
1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea has a molecular weight of 494.68 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(3'aS,6'aS)-4'-(cyclopropanecarbonyl)-5'-oxospiro[1,3-dithiolane-2,6'-2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole]-1'-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea is sourced from PubChem (CID 5276601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).