(2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid

C44H61FN6O6Si — CID 174146118

About (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid

(2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 174146118) has the molecular formula C44H61FN6O6Si and a molecular weight of 817.09 g/mol. Its IUPAC name is (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid
• PubChem CID: 174146118
• Molecular Formula: C44H61FN6O6Si
• Molecular Weight: 817.09 g/mol
• Exact Mass: 816.44
• IUPAC Name: (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid
• SMILES: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(O[Si](C)(C)C(C)(C)C)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@@H](NC(=O)OCc3ccccc3)C2)CN1C(=O)O
• InChI: InChI=1S/C44H61FN6O6Si/c1-30-23-49(36(26-50(30)42(54)55)25-48-20-12-15-35(24-48)46-41(53)56-28-32-13-10-9-11-14-32)27-38(52)51-29-44(5,6)39-37(51)22-33(21-31-16-18-34(45)19-17-31)40(47-39)57-58(7,8)43(2,3)4/h9-11,13-14,16-19,22,30,35-36H,12,15,20-21,23-29H2,1-8H3,(H,46,53)(H,54,55)/t30-,35-,36+/m1/s1
• InChIKey: GVXSPWJDXQMUBM-GDQCAIRTSA-N
• XLogP: 7.26
• TPSA: 127.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.09
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid?

The IUPAC name of (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid (CID 174146118) is (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid?

The canonical SMILES for (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(O[Si](C)(C)C(C)(C)C)c(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCC[C@@H](NC(=O)OCc3ccccc3)C2)CN1C(=O)O.

What is the InChIKey of (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid?

The InChIKey is GVXSPWJDXQMUBM-GDQCAIRTSA-N. The full InChI is InChI=1S/C44H61FN6O6Si/c1-30-23-49(36(26-50(30)42(54)55)25-48-20-12-15-35(24-48)46-41(53)56-28-32-13-10-9-11-14-32)27-38(52)51-29-44(5,6)39-37(51)22-33(21-31-16-18-34(45)19-17-31)40(47-39)57-58(7,8)43(2,3)4/h9-11,13-14,16-19,22,30,35-36H,12,15,20-21,23-29H2,1-8H3,(H,46,53)(H,54,55)/t30-,35-,36+/m1/s1.

What are the key properties of (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid?

(2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 817.09 g/mol, XLogP of 7.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-(phenylmethoxycarbonylamino)piperidin-1-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174146118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).