(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

C35H48N2O5 — CID 140858356

About (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 140858356) has the molecular formula C35H48N2O5 and a molecular weight of 576.78 g/mol. Its IUPAC name is (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 140858356
• Molecular Formula: C35H48N2O5
• Molecular Weight: 576.78 g/mol
• Exact Mass: 576.36
• IUPAC Name: (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc(C2(C)CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1C
• InChI: InChI=1S/C35H48N2O5/c1-22-12-7-8-13-25(22)30-29(36-21-23-20-24(15-16-26(23)41-6)35(5)17-11-18-35)28(34(2,3)4)31(33(39)40)37(30)32(38)27-14-9-10-19-42-27/h7-8,12-13,15-16,20,27-31,36H,9-11,14,17-19,21H2,1-6H3,(H,39,40)/t27-,28-,29-,30-,31-/m0/s1
• InChIKey: IMXZSKVJUSWWIQ-QKUYTOGTSA-N
• XLogP: 6.17
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.78
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 140858356) is (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is COc1ccc(C2(C)CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)[C@@H]2CCCCO2)[C@H]1c1ccccc1C.

What is the InChIKey of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IMXZSKVJUSWWIQ-QKUYTOGTSA-N. The full InChI is InChI=1S/C35H48N2O5/c1-22-12-7-8-13-25(22)30-29(36-21-23-20-24(15-16-26(23)41-6)35(5)17-11-18-35)28(34(2,3)4)31(33(39)40)37(30)32(38)27-14-9-10-19-42-27/h7-8,12-13,15-16,20,27-31,36H,9-11,14,17-19,21H2,1-6H3,(H,39,40)/t27-,28-,29-,30-,31-/m0/s1.

What are the key properties of (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 576.78 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(1-methylcyclobutyl)phenyl]methylamino]-5-(2-methylphenyl)-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).