(2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid

C28H38ClN5O6 — CID 69434115

About (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 69434115) has the molecular formula C28H38ClN5O6 and a molecular weight of 576.09 g/mol. Its IUPAC name is (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 69434115
• Molecular Formula: C28H38ClN5O6
• Molecular Weight: 576.09 g/mol
• Exact Mass: 575.25
• IUPAC Name: (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: COCn1nc(C(=O)N2CCC[C@H]2C(=O)O)c(Cc2ccccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C28H38ClN5O6/c1-28(2,3)40-27(38)30-19-10-7-13-32(16-19)24-20(15-18-9-5-6-11-21(18)29)23(31-34(24)17-39-4)25(35)33-14-8-12-22(33)26(36)37/h5-6,9,11,19,22H,7-8,10,12-17H2,1-4H3,(H,30,38)(H,36,37)/t19-,22+/m1/s1
• InChIKey: IRAFMVIXMOKQBQ-KNQAVFIVSA-N
• XLogP: 3.91
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.09
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 69434115) is (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid is COCn1nc(C(=O)N2CCC[C@H]2C(=O)O)c(Cc2ccccc2Cl)c1N1CCC[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IRAFMVIXMOKQBQ-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H38ClN5O6/c1-28(2,3)40-27(38)30-19-10-7-13-32(16-19)24-20(15-18-9-5-6-11-21(18)29)23(31-34(24)17-39-4)25(35)33-14-8-12-22(33)26(36)37/h5-6,9,11,19,22H,7-8,10,12-17H2,1-4H3,(H,30,38)(H,36,37)/t19-,22+/m1/s1.

What are the key properties of (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 576.09 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 69434115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).