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

C27H34N4O5S — CID 68889309

About (5-phenylthiophen-2-yl) N-[1-[4-(2-aminobutanoyl)-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-aminobutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 68889309) has the molecular formula C27H34N4O5S and a molecular weight of 526.66 g/mol. Its IUPAC name is (5-phenylthiophen-2-yl) N-[1-[4-(2-aminobutanoyl)-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-aminobutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 68889309
• Molecular Formula: C27H34N4O5S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.22
• IUPAC Name: (5-phenylthiophen-2-yl) N-[1-[4-(2-aminobutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC(N)C(=O)N1CC(=O)C2C1CCN2C(=O)C(CC(C)C)NC(=O)Oc1ccc(-c2ccccc2)s1
• InChI: InChI=1S/C27H34N4O5S/c1-4-18(28)25(33)31-15-21(32)24-20(31)12-13-30(24)26(34)19(14-16(2)3)29-27(35)36-23-11-10-22(37-23)17-8-6-5-7-9-17/h5-11,16,18-20,24H,4,12-15,28H2,1-3H3,(H,29,35)
• InChIKey: VSDNEMVAEFUCDI-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-phenylthiophen-2-yl) N-[1-[4-(2-aminobutanoyl)-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-aminobutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 68889309) is (5-phenylthiophen-2-yl) N-[1-[4-(2-aminobutanoyl)-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-aminobutanoyl)-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-aminobutanoyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is CCC(N)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-aminobutanoyl)-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 VSDNEMVAEFUCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O5S/c1-4-18(28)25(33)31-15-21(32)24-20(31)12-13-30(24)26(34)19(14-16(2)3)29-27(35)36-23-11-10-22(37-23)17-8-6-5-7-9-17/h5-11,16,18-20,24H,4,12-15,28H2,1-3H3,(H,29,35).

What are the key properties of (5-phenylthiophen-2-yl) N-[1-[4-(2-aminobutanoyl)-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-aminobutanoyl)-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 526.66 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 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-aminobutanoyl)-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 68889309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).