2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

C29H37N5O5 — CID 174086230

IUPAC2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCC[C@@H]1CN(c2ccc(CCNC(=O)c3cnc4c(ccn4CC(=O)O)c3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H37N5O5/c1-5-23-18-32(14-15-34(23)28(38)39-29(2,3)4)24-8-6-20(7-9-24)10-12-30-27(37)22-16-21-11-13-33(19-25(35)36)26(21)31-17-22/h6-9,11,13,16-17,23H,5,10,12,14-15,18-19H2,1-4H3,(H,30,37)(H,35,36)/t23-/m1/s1
InChIKeyLGMYLWLULCOHTD-HSZRJFAPSA-N
MW535.65 g/mol
LogP3.93
Rot. Bonds8

About 2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid

2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (PubChem CID 174086230) has the molecular formula C29H37N5O5 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
PubChem CID174086230
Molecular FormulaC29H37N5O5
Molecular Weight535.65 g/mol
Exact Mass535.28
IUPAC Name2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid
SMILESCC[C@@H]1CN(c2ccc(CCNC(=O)c3cnc4c(ccn4CC(=O)O)c3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C29H37N5O5/c1-5-23-18-32(14-15-34(23)28(38)39-29(2,3)4)24-8-6-20(7-9-24)10-12-30-27(37)22-16-21-11-13-33(19-25(35)36)26(21)31-17-22/h6-9,11,13,16-17,23H,5,10,12,14-15,18-19H2,1-4H3,(H,30,37)(H,35,36)/t23-/m1/s1
InChIKeyLGMYLWLULCOHTD-HSZRJFAPSA-N
XLogP3.93
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate
CID 174086038
tert-butyl 4-[1-[[4-(hydroxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperazine-1-carboxylate
CID 122584777
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 140797558
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
tert-butyl (2S)-4-[4-[(2-amino-5-chloro-3-nitro-4-pyridinyl)oxy]phenyl]-2-ethylpiperazine-1-carboxylate
CID 178116179
2-[7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-oxoisoquinolin-2-yl]acetic acid
CID 10596374
N-[2-[4-[2-(butylamino)ethylamino]phenyl]ethyl]-1-(difluoromethyl)pyrrolo[2,3-b]pyridine-5-carboxamide
CID 168959293

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid (CID 174086230) is 2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is CC[C@@H]1CN(c2ccc(CCNC(=O)c3cnc4c(ccn4CC(=O)O)c3)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
The InChIKey is LGMYLWLULCOHTD-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H37N5O5/c1-5-23-18-32(14-15-34(23)28(38)39-29(2,3)4)24-8-6-20(7-9-24)10-12-30-27(37)22-16-21-11-13-33(19-25(35)36)26(21)31-17-22/h6-9,11,13,16-17,23H,5,10,12,14-15,18-19H2,1-4H3,(H,30,37)(H,35,36)/t23-/m1/s1.
What are the key properties of 2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid?
2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid has a molecular weight of 535.65 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[4-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]ethylcarbamoyl]pyrrolo[2,3-b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 174086230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).