(3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C33H43N5O6 — CID 67321220

IUPAC(3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-n1nnc(C(=O)N(CC(C)C)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@](C)(C(=O)O)C2)c1COc1ccccc1
InChIInChI=1S/C33H43N5O6/c1-22(2)18-37(24-17-33(7,30(40)41)21-36(19-24)31(42)44-32(4,5)6)29(39)28-27(20-43-25-14-9-8-10-15-25)38(35-34-28)26-16-12-11-13-23(26)3/h8-16,22,24H,17-21H2,1-7H3,(H,40,41)/t24-,33+/m0/s1
InChIKeyLJCBMEALEWRAKY-CAQRMWTPSA-N
MW605.74 g/mol
LogP5.35
Rot. Bonds9

About (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

(3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 67321220) has the molecular formula C33H43N5O6 and a molecular weight of 605.74 g/mol. Its IUPAC name is (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID67321220
Molecular FormulaC33H43N5O6
Molecular Weight605.74 g/mol
Exact Mass605.32
IUPAC Name(3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-n1nnc(C(=O)N(CC(C)C)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@](C)(C(=O)O)C2)c1COc1ccccc1
InChIInChI=1S/C33H43N5O6/c1-22(2)18-37(24-17-33(7,30(40)41)21-36(19-24)31(42)44-32(4,5)6)29(39)28-27(20-43-25-14-9-8-10-15-25)38(35-34-28)26-16-12-11-13-23(26)3/h8-16,22,24H,17-21H2,1-7H3,(H,40,41)/t24-,33+/m0/s1
InChIKeyLJCBMEALEWRAKY-CAQRMWTPSA-N
XLogP5.35
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[1-(2-fluorophenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylate
CID 58355374
(3R,5S)-5-[(4-chloro-1H-benzimidazole-2-carbonyl)-(2-methylpropyl)amino]-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 67320311
(3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid
CID 123842935
tert-butyl (3S,5R)-3-[[5-(bromomethyl)-1-(2-fluorophenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 58355381
N-[(3S,5R)-5-(1-hydroxyethyl)piperidin-3-yl]-5-(2-methoxyethoxymethyl)-1-(2-methylphenyl)-N-(2-methylpropyl)triazole-4-carboxamide
CID 58355350
3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(2-methylpropylamino)piperidine-3-carboxylic acid
CID 77248072
(3R,5S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67320932
(3S,5R)-2-tert-butyl-3-[[5-[(3-methoxyphenoxy)methyl]-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylic acid
CID 67321574
(3S,5S)-5-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 156592405
tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
CID 58355365
tert-butyl (5R)-3,3-difluoro-5-[phenylmethoxycarbonyl(3-phenylmethoxypropyl)amino]piperidine-1-carboxylate
CID 171523856
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 67321220) is (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is Cc1ccccc1-n1nnc(C(=O)N(CC(C)C)[C@@H]2CN(C(=O)OC(C)(C)C)C[C@](C)(C(=O)O)C2)c1COc1ccccc1.
What is the InChIKey of (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is LJCBMEALEWRAKY-CAQRMWTPSA-N. The full InChI is InChI=1S/C33H43N5O6/c1-22(2)18-37(24-17-33(7,30(40)41)21-36(19-24)31(42)44-32(4,5)6)29(39)28-27(20-43-25-14-9-8-10-15-25)38(35-34-28)26-16-12-11-13-23(26)3/h8-16,22,24H,17-21H2,1-7H3,(H,40,41)/t24-,33+/m0/s1.
What are the key properties of (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
(3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 605.74 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-methyl-5-[[1-(2-methylphenyl)-5-(phenoxymethyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67321220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).