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

C24H38N4O4 — CID 5276602

IUPAC1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
SMILESCC(C)C(=O)N1C(=O)C2(CCC2)[C@@H]2[C@@H]1CCN2C(=O)C(NC(=O)NC1CCCC1)C(C)C
InChIInChI=1S/C24H38N4O4/c1-14(2)18(26-23(32)25-16-8-5-6-9-16)21(30)27-13-10-17-19(27)24(11-7-12-24)22(31)28(17)20(29)15(3)4/h14-19H,5-13H2,1-4H3,(H2,25,26,32)/t17-,18?,19-/m0/s1
InChIKeyFJJXWWFUYFJZJA-JVUMBYKBSA-N
MW446.59 g/mol
LogP2.42
Rot. Bonds5

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

1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea (PubChem CID 5276602) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
PubChem CID5276602
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Name1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
SMILESCC(C)C(=O)N1C(=O)C2(CCC2)[C@@H]2[C@@H]1CCN2C(=O)C(NC(=O)NC1CCCC1)C(C)C
InChIInChI=1S/C24H38N4O4/c1-14(2)18(26-23(32)25-16-8-5-6-9-16)21(30)27-13-10-17-19(27)24(11-7-12-24)22(31)28(17)20(29)15(3)4/h14-19H,5-13H2,1-4H3,(H2,25,26,32)/t17-,18?,19-/m0/s1
InChIKeyFJJXWWFUYFJZJA-JVUMBYKBSA-N
XLogP2.42
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea?
The IUPAC name of 1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea (CID 5276602) is 1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea.
What is the SMILES notation for 1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea?
The canonical SMILES for 1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea is CC(C)C(=O)N1C(=O)C2(CCC2)[C@@H]2[C@@H]1CCN2C(=O)C(NC(=O)NC1CCCC1)C(C)C.
What is the InChIKey of 1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea?
The InChIKey is FJJXWWFUYFJZJA-JVUMBYKBSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-14(2)18(26-23(32)25-16-8-5-6-9-16)21(30)27-13-10-17-19(27)24(11-7-12-24)22(31)28(17)20(29)15(3)4/h14-19H,5-13H2,1-4H3,(H2,25,26,32)/t17-,18?,19-/m0/s1.
What are the key properties of 1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea?
1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea has a molecular weight of 446.59 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-[(3aS,6aR)-4-(2-methylpropanoyl)-5-oxospiro[2,3,3a,6a-tetrahydropyrrolo[3,2-b]pyrrole-6,1'-cyclobutane]-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea is sourced from PubChem (CID 5276602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).