propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C25H35N3O4S — CID 97043643

About propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 97043643) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
• PubChem CID: 97043643
• Molecular Formula: C25H35N3O4S
• Molecular Weight: 473.64 g/mol
• Exact Mass: 473.23
• IUPAC Name: propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
• SMILES: Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)N[C@@H](c3cccs3)C(C)C)C2)c(C)c1C(=O)OC(C)C
• InChI: InChI=1S/C25H35N3O4S/c1-14(2)21(19-10-8-12-33-19)27-23(29)18-9-7-11-28(13-18)24(30)22-16(5)20(17(6)26-22)25(31)32-15(3)4/h8,10,12,14-15,18,21,26H,7,9,11,13H2,1-6H3,(H,27,29)/t18-,21+/m0/s1
• InChIKey: NXWLBPPZTKAKES-GHTZIAJQSA-N
• XLogP: 4.62
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.64
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?

The IUPAC name of propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 97043643) is propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

What is the SMILES notation for propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?

The canonical SMILES for propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)N[C@@H](c3cccs3)C(C)C)C2)c(C)c1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?

The InChIKey is NXWLBPPZTKAKES-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-14(2)21(19-10-8-12-33-19)27-23(29)18-9-7-11-28(13-18)24(30)22-16(5)20(17(6)26-22)25(31)32-15(3)4/h8,10,12,14-15,18,21,26H,7,9,11,13H2,1-6H3,(H,27,29)/t18-,21+/m0/s1.

What are the key properties of propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?

propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 473.64 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2,4-dimethyl-5-[(3S)-3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 97043643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).