3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid

C28H35ClN2O5 — CID 154016029

IUPAC3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1CNC1C(c2ccccc2)N(C(=O)OC2CCC2)C(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C28H35ClN2O5/c1-28(2,3)22-23(30-16-18-15-19(29)13-14-21(18)35-4)24(17-9-6-5-7-10-17)31(25(22)26(32)33)27(34)36-20-11-8-12-20/h5-7,9-10,13-15,20,22-25,30H,8,11-12,16H2,1-4H3,(H,32,33)
InChIKeyPRHHHUPNBORLST-UHFFFAOYSA-N
MW515.05 g/mol
LogP5.67
Rot. Bonds7

About 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid

3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 154016029) has the molecular formula C28H35ClN2O5 and a molecular weight of 515.05 g/mol. Its IUPAC name is 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID154016029
Molecular FormulaC28H35ClN2O5
Molecular Weight515.05 g/mol
Exact Mass514.22
IUPAC Name3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1CNC1C(c2ccccc2)N(C(=O)OC2CCC2)C(C(=O)O)C1C(C)(C)C
InChIInChI=1S/C28H35ClN2O5/c1-28(2,3)22-23(30-16-18-15-19(29)13-14-21(18)35-4)24(17-9-6-5-7-10-17)31(25(22)26(32)33)27(34)36-20-11-8-12-20/h5-7,9-10,13-15,20,22-25,30H,8,11-12,16H2,1-4H3,(H,32,33)
InChIKeyPRHHHUPNBORLST-UHFFFAOYSA-N
XLogP5.67
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.05
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-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
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-methoxy-5-(4-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858105
(2S,3S,4S,5S)-1-[2-(azetidine-1-carbonyl)cyclohexanecarbonyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858861
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-(2-cyclohexyl-2-methoxyacetyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140859349
(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-4-[[2-methoxy-5-[1-(trifluoromethyl)cyclopropyl]phenyl]methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140858446
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(furan-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858632
(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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid (CID 154016029) is 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(Cl)cc1CNC1C(c2ccccc2)N(C(=O)OC2CCC2)C(C(=O)O)C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is PRHHHUPNBORLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O5/c1-28(2,3)22-23(30-16-18-15-19(29)13-14-21(18)35-4)24(17-9-6-5-7-10-17)31(25(22)26(32)33)27(34)36-20-11-8-12-20/h5-7,9-10,13-15,20,22-25,30H,8,11-12,16H2,1-4H3,(H,32,33).
What are the key properties of 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid?
3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 515.05 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154016029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).