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

C30H39N3O6S — CID 68889876

About (5-phenylthiophen-2-yl) N-[1-[4-(2-methoxy-3-methylpentanoyl)-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-(2-methoxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 68889876) has the molecular formula C30H39N3O6S and a molecular weight of 569.72 g/mol. Its IUPAC name is (5-phenylthiophen-2-yl) N-[1-[4-(2-methoxy-3-methylpentanoyl)-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-(2-methoxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 68889876
• Molecular Formula: C30H39N3O6S
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.26
• IUPAC Name: (5-phenylthiophen-2-yl) N-[1-[4-(2-methoxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(C)C(OC)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)Oc1ccc(-c2ccccc2)s1
• InChI: InChI=1S/C30H39N3O6S/c1-6-19(4)27(38-5)29(36)33-17-23(34)26-22(33)14-15-32(26)28(35)21(16-18(2)3)31-30(37)39-25-13-12-24(40-25)20-10-8-7-9-11-20/h7-13,18-19,21-22,26-27H,6,14-17H2,1-5H3,(H,31,37)
• InChIKey: VKXHHKSUALNROR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-phenylthiophen-2-yl) N-[1-[4-(2-methoxy-3-methylpentanoyl)-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-(2-methoxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 68889876) is (5-phenylthiophen-2-yl) N-[1-[4-(2-methoxy-3-methylpentanoyl)-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-(2-methoxy-3-methylpentanoyl)-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-(2-methoxy-3-methylpentanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(C)C(OC)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)Oc1ccc(-c2ccccc2)s1.

What is the InChIKey of (5-phenylthiophen-2-yl) N-[1-[4-(2-methoxy-3-methylpentanoyl)-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 VKXHHKSUALNROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O6S/c1-6-19(4)27(38-5)29(36)33-17-23(34)26-22(33)14-15-32(26)28(35)21(16-18(2)3)31-30(37)39-25-13-12-24(40-25)20-10-8-7-9-11-20/h7-13,18-19,21-22,26-27H,6,14-17H2,1-5H3,(H,31,37).

What are the key properties of (5-phenylthiophen-2-yl) N-[1-[4-(2-methoxy-3-methylpentanoyl)-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-(2-methoxy-3-methylpentanoyl)-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 569.72 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-phenylthiophen-2-yl) N-[1-[4-(2-methoxy-3-methylpentanoyl)-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 68889876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).