4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

C26H30ClN5O5 — CID 68764235

IUPAC4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(C(=O)O)cnc3[nH]ccc23)CC1
InChIInChI=1S/C26H30ClN5O5/c1-26(2,3)37-25(36)30-20(14-16-4-6-17(27)7-5-16)23(33)32-12-10-31(11-13-32)21-18-8-9-28-22(18)29-15-19(21)24(34)35/h4-9,15,20H,10-14H2,1-3H3,(H,28,29)(H,30,36)(H,34,35)/t20-/m1/s1
InChIKeyHAUVIVKBAXVHSO-HXUWFJFHSA-N
MW528.01 g/mol
LogP3.70
Rot. Bonds6

About 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid

4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 68764235) has the molecular formula C26H30ClN5O5 and a molecular weight of 528.01 g/mol. Its IUPAC name is 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
PubChem CID68764235
Molecular FormulaC26H30ClN5O5
Molecular Weight528.01 g/mol
Exact Mass527.19
IUPAC Name4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(C(=O)O)cnc3[nH]ccc23)CC1
InChIInChI=1S/C26H30ClN5O5/c1-26(2,3)37-25(36)30-20(14-16-4-6-17(27)7-5-16)23(33)32-12-10-31(11-13-32)21-18-8-9-28-22(18)29-15-19(21)24(34)35/h4-9,15,20H,10-14H2,1-3H3,(H,28,29)(H,30,36)(H,34,35)/t20-/m1/s1
InChIKeyHAUVIVKBAXVHSO-HXUWFJFHSA-N
XLogP3.70
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The IUPAC name of 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 68764235) is 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The canonical SMILES for 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(C(=O)O)cnc3[nH]ccc23)CC1.
What is the InChIKey of 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
The InChIKey is HAUVIVKBAXVHSO-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H30ClN5O5/c1-26(2,3)37-25(36)30-20(14-16-4-6-17(27)7-5-16)23(33)32-12-10-31(11-13-32)21-18-8-9-28-22(18)29-15-19(21)24(34)35/h4-9,15,20H,10-14H2,1-3H3,(H,28,29)(H,30,36)(H,34,35)/t20-/m1/s1.
What are the key properties of 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid?
4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 528.01 g/mol, XLogP of 3.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 68764235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).