(5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C29H33N3O5S — CID 68889578

About (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

(5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 68889578) has the molecular formula C29H33N3O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 68889578
• Molecular Formula: C29H33N3O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.21
• IUPAC Name: (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)CC(NC(=O)Oc1ccc(-c2ccccc2)s1)C(=O)N1CCC2C1C(=O)CN2C(=O)C1CC=CC1
• InChI: InChI=1S/C29H33N3O5S/c1-18(2)16-21(30-29(36)37-25-13-12-24(38-25)19-8-4-3-5-9-19)28(35)31-15-14-22-26(31)23(33)17-32(22)27(34)20-10-6-7-11-20/h3-9,12-13,18,20-22,26H,10-11,14-17H2,1-2H3,(H,30,36)
• InChIKey: OWSHKBSINWTSOM-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 68889578) is (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)Oc1ccc(-c2ccccc2)s1)C(=O)N1CCC2C1C(=O)CN2C(=O)C1CC=CC1.

What is the InChIKey of (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is OWSHKBSINWTSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5S/c1-18(2)16-21(30-29(36)37-25-13-12-24(38-25)19-8-4-3-5-9-19)28(35)31-15-14-22-26(31)23(33)17-32(22)27(34)20-10-6-7-11-20/h3-9,12-13,18,20-22,26H,10-11,14-17H2,1-2H3,(H,30,36).

What are the key properties of (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

(5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 535.67 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-phenylthiophen-2-yl) N-[1-[4-(cyclopent-3-ene-1-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 68889578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).