(2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C36H49N3O4 — CID 140858688

IUPAC(2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cnc(C2CC3CCC2C3)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C36H49N3O4/c1-36(2,3)30-31(38-20-26-19-28(37-21-29(26)43-4)27-18-22-15-16-25(27)17-22)32(23-11-7-5-8-12-23)39(33(30)35(41)42)34(40)24-13-9-6-10-14-24/h5,7-8,11-12,19,21-22,24-25,27,30-33,38H,6,9-10,13-18,20H2,1-4H3,(H,41,42)/t22?,25?,27?,30-,31-,32-,33-/m0/s1
InChIKeyMCBJLTFRMMBKCC-OITBTUEWSA-N
MW587.81 g/mol
LogP6.73
Rot. Bonds8

About (2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 140858688) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is (2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID140858688
Molecular FormulaC36H49N3O4
Molecular Weight587.81 g/mol
Exact Mass587.37
IUPAC Name(2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1cnc(C2CC3CCC2C3)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C36H49N3O4/c1-36(2,3)30-31(38-20-26-19-28(37-21-29(26)43-4)27-18-22-15-16-25(27)17-22)32(23-11-7-5-8-12-23)39(33(30)35(41)42)34(40)24-13-9-6-10-14-24/h5,7-8,11-12,19,21-22,24-25,27,30-33,38H,6,9-10,13-18,20H2,1-4H3,(H,41,42)/t22?,25?,27?,30-,31-,32-,33-/m0/s1
InChIKeyMCBJLTFRMMBKCC-OITBTUEWSA-N
XLogP6.73
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(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-cyclopropyl-2-methoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858678
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[2-(2-fluoro-4-methylphenyl)-5-methoxy-4-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858532
(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)-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-[[2-methoxy-5-(4-methylphenyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858105
(2S,3S,4S,5S)-3-tert-butyl-4-[(6-cyclobutyl-3-methoxypyridazin-4-yl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 140858831
(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
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[5-(furan-3-yl)-2-methoxyphenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858632
3-tert-butyl-4-[(3-chloro-2-methoxyphenyl)methylamino]-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 154015850
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[(3,5-dimethoxyphenyl)methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140857969
(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 (2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 140858688) is (2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1cnc(C2CC3CCC2C3)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is MCBJLTFRMMBKCC-OITBTUEWSA-N. The full InChI is InChI=1S/C36H49N3O4/c1-36(2,3)30-31(38-20-26-19-28(37-21-29(26)43-4)27-18-22-15-16-25(27)17-22)32(23-11-7-5-8-12-23)39(33(30)35(41)42)34(40)24-13-9-6-10-14-24/h5,7-8,11-12,19,21-22,24-25,27,30-33,38H,6,9-10,13-18,20H2,1-4H3,(H,41,42)/t22?,25?,27?,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 587.81 g/mol, XLogP of 6.73, 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)-4-[[2-(2-bicyclo[2.2.1]heptanyl)-5-methoxy-4-pyridinyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140858688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).