(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid

C33H46ClN3O5 — CID 140858690

IUPAC(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(Cl)ccc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C2CCOC(C)(C)C2)[C@@H]1c1ccccc1N(C)C
InChIInChI=1S/C33H46ClN3O5/c1-32(2,3)26-27(35-19-21-13-14-22(34)17-25(21)41-8)28(23-11-9-10-12-24(23)36(6)7)37(29(26)31(39)40)30(38)20-15-16-42-33(4,5)18-20/h9-14,17,20,26-29,35H,15-16,18-19H2,1-8H3,(H,39,40)/t20?,26-,27-,28-,29-/m1/s1
InChIKeyQEKYKKUNLMOBJS-RJVRKBLYSA-N
MW600.20 g/mol
LogP5.78
Rot. Bonds8

About (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid

(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 140858690) has the molecular formula C33H46ClN3O5 and a molecular weight of 600.20 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID140858690
Molecular FormulaC33H46ClN3O5
Molecular Weight600.20 g/mol
Exact Mass599.31
IUPAC Name(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cc(Cl)ccc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C2CCOC(C)(C)C2)[C@@H]1c1ccccc1N(C)C
InChIInChI=1S/C33H46ClN3O5/c1-32(2,3)26-27(35-19-21-13-14-22(34)17-25(21)41-8)28(23-11-9-10-12-24(23)36(6)7)37(29(26)31(39)40)30(38)20-15-16-42-33(4,5)18-20/h9-14,17,20,26-29,35H,15-16,18-19H2,1-8H3,(H,39,40)/t20?,26-,27-,28-,29-/m1/s1
InChIKeyQEKYKKUNLMOBJS-RJVRKBLYSA-N
XLogP5.78
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.20
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-5-(2-fluorophenyl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxylic acid
CID 140859097
3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-(1,4-dioxane-2-carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 154015918
(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140858468
(2S,3S,4S,5S)-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-4-[(2-methoxy-5-phenylphenyl)methylamino]-1-[(2S)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140858583
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(5-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858678
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(2-methoxy-5-phenylphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858317
3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 154016029
(2S,3S,4S,5S)-4-[[5-(1-bicyclo[1.1.1]pentanyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-5-[2-(dimethylamino)-3-pyridinyl]-1-[(2R)-oxane-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 140859279
(2S,3S,4S,5S)-3-tert-butyl-4-[(2-tert-butyl-5-methoxy-4-pyridinyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140859019
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(2,5-dihydrofuran-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857945
(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 134532573
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(furan-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858632

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 140858690) is (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid is COc1cc(Cl)ccc1CN[C@@H]1[C@@H](C(C)(C)C)[C@H](C(=O)O)N(C(=O)C2CCOC(C)(C)C2)[C@@H]1c1ccccc1N(C)C.
What is the InChIKey of (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QEKYKKUNLMOBJS-RJVRKBLYSA-N. The full InChI is InChI=1S/C33H46ClN3O5/c1-32(2,3)26-27(35-19-21-13-14-22(34)17-25(21)41-8)28(23-11-9-10-12-24(23)36(6)7)37(29(26)31(39)40)30(38)20-15-16-42-33(4,5)18-20/h9-14,17,20,26-29,35H,15-16,18-19H2,1-8H3,(H,39,40)/t20?,26-,27-,28-,29-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 600.20 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).