4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid

C27H36ClN3O4 — CID 154015980

IUPAC4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(Cl)ccc1CNC1C(C)C(C(=O)O)N(C(=O)N(C(C)C)C(C)C)C1c1ccccc1
InChIInChI=1S/C27H36ClN3O4/c1-16(2)30(17(3)4)27(34)31-24(26(32)33)18(5)23(25(31)19-10-8-7-9-11-19)29-15-20-12-13-21(28)14-22(20)35-6/h7-14,16-18,23-25,29H,15H2,1-6H3,(H,32,33)
InChIKeyUBQRQVINHUAPIN-UHFFFAOYSA-N
MW502.06 g/mol
LogP5.19
Rot. Bonds8

About 4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid

4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 154015980) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is 4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID154015980
Molecular FormulaC27H36ClN3O4
Molecular Weight502.06 g/mol
Exact Mass501.24
IUPAC Name4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(Cl)ccc1CNC1C(C)C(C(=O)O)N(C(=O)N(C(C)C)C(C)C)C1c1ccccc1
InChIInChI=1S/C27H36ClN3O4/c1-16(2)30(17(3)4)27(34)31-24(26(32)33)18(5)23(25(31)19-10-8-7-9-11-19)29-15-20-12-13-21(28)14-22(20)35-6/h7-14,16-18,23-25,29H,15H2,1-6H3,(H,32,33)
InChIKeyUBQRQVINHUAPIN-UHFFFAOYSA-N
XLogP5.19
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140858468
3-tert-butyl-4-[(5-chloro-2-methoxyphenyl)methylamino]-1-cyclobutyloxycarbonyl-5-phenylpyrrolidine-2-carboxylic acid
CID 154016029
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 153327671
3-[(4-chloro-2-methoxyphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 122065539
(2R,3R,4R,5R)-3-tert-butyl-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858829
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-[2-(dimethylamino)phenyl]-1-(2,2-dimethyloxane-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 140858690
(2S,3S,4S,5S)-1-(cyclohexanecarbonyl)-3-(2-methoxypropan-2-yl)-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858423
3-[(4-chloro-2-methoxyphenyl)methyl]-1-ethyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 97099117
(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
ethyl 3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2S)-2-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 154016087
(2S,3S,4S,5S)-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-[2-(3-fluorophenoxy)propanoyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858885

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid (CID 154015980) is 4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid is COc1cc(Cl)ccc1CNC1C(C)C(C(=O)O)N(C(=O)N(C(C)C)C(C)C)C1c1ccccc1.
What is the InChIKey of 4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is UBQRQVINHUAPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4/c1-16(2)30(17(3)4)27(34)31-24(26(32)33)18(5)23(25(31)19-10-8-7-9-11-19)29-15-20-12-13-21(28)14-22(20)35-6/h7-14,16-18,23-25,29H,15H2,1-6H3,(H,32,33).
What are the key properties of 4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid?
4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 502.06 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methoxyphenyl)methylamino]-1-[di(propan-2-yl)carbamoyl]-3-methyl-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154015980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).