(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

C40H54N2O4 — CID 134532573

IUPAC(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C40H54N2O4/c1-39(2,3)33-34(35(28-11-7-5-8-12-28)42(36(33)38(44)45)37(43)29-13-9-6-10-14-29)41-24-30-20-31(15-16-32(30)46-4)40-21-25-17-26(22-40)19-27(18-25)23-40/h5,7-8,11-12,15-16,20,25-27,29,33-36,41H,6,9-10,13-14,17-19,21-24H2,1-4H3,(H,44,45)/t25?,26?,27?,33-,34-,35-,36-,40?/m0/s1
InChIKeyDPRKNWJDUFJKIX-HHPCUSBKSA-N
MW626.88 g/mol
LogP7.90
Rot. Bonds8

About (2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid

(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 134532573) has the molecular formula C40H54N2O4 and a molecular weight of 626.88 g/mol. Its IUPAC name is (2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID134532573
Molecular FormulaC40H54N2O4
Molecular Weight626.88 g/mol
Exact Mass626.41
IUPAC Name(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1
InChIInChI=1S/C40H54N2O4/c1-39(2,3)33-34(35(28-11-7-5-8-12-28)42(36(33)38(44)45)37(43)29-13-9-6-10-14-29)41-24-30-20-31(15-16-32(30)46-4)40-21-25-17-26(22-40)19-27(18-25)23-40/h5,7-8,11-12,15-16,20,25-27,29,33-36,41H,6,9-10,13-14,17-19,21-24H2,1-4H3,(H,44,45)/t25?,26?,27?,33-,34-,35-,36-,40?/m0/s1
InChIKeyDPRKNWJDUFJKIX-HHPCUSBKSA-N
XLogP7.90
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid (CID 134532573) is (2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is COc1ccc(C23CC4CC(CC(C4)C2)C3)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-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is DPRKNWJDUFJKIX-HHPCUSBKSA-N. The full InChI is InChI=1S/C40H54N2O4/c1-39(2,3)33-34(35(28-11-7-5-8-12-28)42(36(33)38(44)45)37(43)29-13-9-6-10-14-29)41-24-30-20-31(15-16-32(30)46-4)40-21-25-17-26(22-40)19-27(18-25)23-40/h5,7-8,11-12,15-16,20,25-27,29,33-36,41H,6,9-10,13-14,17-19,21-24H2,1-4H3,(H,44,45)/t25?,26?,27?,33-,34-,35-,36-,40?/m0/s1.
What are the key properties of (2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid?
(2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 626.88 g/mol, XLogP of 7.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-4-[[5-(1-adamantyl)-2-methoxyphenyl]methylamino]-3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134532573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).