(2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C33H47N3O4 — CID 140858898

About (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858898) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 140858898
• Molecular Formula: C33H47N3O4
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.36
• IUPAC Name: (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: CCC(C)c1cnc(OC)c(CN[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]2c2ccccc2)c1
• InChI: InChI=1S/C33H47N3O4/c1-7-21(2)24-18-25(30(40-6)35-19-24)20-34-27-26(33(3,4)5)29(32(38)39)36(28(27)22-14-10-8-11-15-22)31(37)23-16-12-9-13-17-23/h8,10-11,14-15,18-19,21,23,26-29,34H,7,9,12-13,16-17,20H2,1-6H3,(H,38,39)/t21?,26-,27-,28-,29-/m0/s1
• InChIKey: NJOWFKKZAVKMTQ-JXHVHYSWSA-N
• XLogP: 6.34
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140858898) is (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is CCC(C)c1cnc(OC)c(CN[C@H]2[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C3CCCCC3)[C@H]2c2ccccc2)c1.

What is the InChIKey of (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is NJOWFKKZAVKMTQ-JXHVHYSWSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-7-21(2)24-18-25(30(40-6)35-19-24)20-34-27-26(33(3,4)5)29(32(38)39)36(28(27)22-14-10-8-11-15-22)31(37)23-16-12-9-13-17-23/h8,10-11,14-15,18-19,21,23,26-29,34H,7,9,12-13,16-17,20H2,1-6H3,(H,38,39)/t21?,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 549.76 g/mol, XLogP of 6.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-4-[(5-butan-2-yl-2-methoxy-3-pyridinyl)methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).