(3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

C26H32N2O2S — CID 92579734

About (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 92579734) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 92579734
• Molecular Formula: C26H32N2O2S
• Molecular Weight: 436.62 g/mol
• Exact Mass: 436.22
• IUPAC Name: (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide
• SMILES: CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@H]2CC23CCC3)C1
• InChI: InChI=1S/C26H32N2O2S/c1-18(2)27-24(30)26(14-19-4-6-20(7-5-19)21-8-13-31-16-21)11-12-28(17-26)23(29)22-15-25(22)9-3-10-25/h4-8,13,16,18,22H,3,9-12,14-15,17H2,1-2H3,(H,27,30)/t22-,26-/m1/s1
• InChIKey: UGHIAJPSUGCKJX-ATIYNZHBSA-N
• XLogP: 4.89
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 92579734) is (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is CC(C)NC(=O)[C@@]1(Cc2ccc(-c3ccsc3)cc2)CCN(C(=O)[C@H]2CC23CCC3)C1.

What is the InChIKey of (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is UGHIAJPSUGCKJX-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-18(2)27-24(30)26(14-19-4-6-20(7-5-19)21-8-13-31-16-21)11-12-28(17-26)23(29)22-15-25(22)9-3-10-25/h4-8,13,16,18,22H,3,9-12,14-15,17H2,1-2H3,(H,27,30)/t22-,26-/m1/s1.

What are the key properties of (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide?

(3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 436.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-propan-2-yl-1-[(2S)-spiro[2.3]hexane-2-carbonyl]-3-[(4-thiophen-3-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92579734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).