tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate

C27H41N3O4S — CID 91342963

About tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate

tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate (PubChem CID 91342963) has the molecular formula C27H41N3O4S and a molecular weight of 503.71 g/mol. Its IUPAC name is tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate
• PubChem CID: 91342963
• Molecular Formula: C27H41N3O4S
• Molecular Weight: 503.71 g/mol
• Exact Mass: 503.28
• IUPAC Name: tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate
• SMILES: CC=C[C@@H]1C[C@H](C#N)N(C(=O)OC(C)(C)C)C1[C@@H](NS(=O)c1ccc(C)cc1)[C@](C)(CCC)OC
• InChI: InChI=1S/C27H41N3O4S/c1-9-11-20-17-21(18-28)30(25(31)34-26(4,5)6)23(20)24(27(7,33-8)16-10-2)29-35(32)22-14-12-19(3)13-15-22/h9,11-15,20-21,23-24,29H,10,16-17H2,1-8H3/t20-,21-,23?,24-,27+,35?/m1/s1
• InChIKey: MGLLNLCOPVKJHB-WHNZMWPHSA-N
• XLogP: 5.27
• TPSA: 91.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.71
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate (CID 91342963) is tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate is CC=C[C@@H]1C[C@H](C#N)N(C(=O)OC(C)(C)C)C1[C@@H](NS(=O)c1ccc(C)cc1)[C@](C)(CCC)OC.

What is the InChIKey of tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate?

The InChIKey is MGLLNLCOPVKJHB-WHNZMWPHSA-N. The full InChI is InChI=1S/C27H41N3O4S/c1-9-11-20-17-21(18-28)30(25(31)34-26(4,5)6)23(20)24(27(7,33-8)16-10-2)29-35(32)22-14-12-19(3)13-15-22/h9,11-15,20-21,23-24,29H,10,16-17H2,1-8H3/t20-,21-,23?,24-,27+,35?/m1/s1.

What are the key properties of tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate?

tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate has a molecular weight of 503.71 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-5-cyano-2-[(1R,2S)-2-methoxy-2-methyl-1-[(4-methylphenyl)sulfinylamino]pentyl]-3-prop-1-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 91342963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).