2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid

C29H25N5O4 — CID 135490247

IUPAC2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid
SMILESNc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2n1
InChIInChI=1S/C29H25N5O4/c30-26-10-9-23-25(34-26)15-24(33-23)22-13-18(14-27(35)36)12-21(28(22)37)19-6-4-5-17(11-19)16-31-29(38)32-20-7-2-1-3-8-20/h1-13,15,33,37H,14,16H2,(H2,30,34)(H,35,36)(H2,31,32,38)
InChIKeyXFBXDMPFSILBFK-UHFFFAOYSA-N
MW507.55 g/mol
LogP5.13
Rot. Bonds7

About 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid

2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid (PubChem CID 135490247) has the molecular formula C29H25N5O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid
PubChem CID135490247
Molecular FormulaC29H25N5O4
Molecular Weight507.55 g/mol
Exact Mass507.19
IUPAC Name2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid
SMILESNc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2n1
InChIInChI=1S/C29H25N5O4/c30-26-10-9-23-25(34-26)15-24(33-23)22-13-18(14-27(35)36)12-21(28(22)37)19-6-4-5-17(11-19)16-31-29(38)32-20-7-2-1-3-8-20/h1-13,15,33,37H,14,16H2,(H2,30,34)(H,35,36)(H2,31,32,38)
InChIKeyXFBXDMPFSILBFK-UHFFFAOYSA-N
XLogP5.13
TPSA153.36 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(5-carbamimidoyl-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene)-5-{5-[(carbamoylamino)methyl]-2-hydroxyphenyl}-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135450157
[5-(5-Amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-6-hydroxy-3'-nitro-3-biphenylyl]acetic acid
CID 135431470
4-[({[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}carbamoyl)amino]benzoic acid
CID 23646870
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-{[(pyridin-3-ylcarbamoyl)amino]methyl}phenyl)phenyl)acetic acid
CID 135559077
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(3-acetamidophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135559114
2-{3-[3-(aminomethyl)phenyl]-5-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxyphenyl}butanedioic acid
CID 135559127
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-hydroxyphenyl)phenyl)acetic acid
CID 135559075
(2R)-2-[5-(5-Carbamimidoyl-1H-benzoimidazol-2-YL)-6,2'-dihydroxy-5'-ureidomethyl-biphenyl-3-YL]-succinic acid
CID 135431465
2-[3-(4-amino-1H-pyrrolo[3,2-c]pyridin-2-yl)-5-[3-[[(2,6-difluorophenyl)carbamoylamino]methyl]phenyl]-4-hydroxyphenyl]-2-methylpropanoic acid
CID 16007120
2-[5'-aminomethyl-5-(5-carbamimidoyl-1H-benzoimidazol-2-yl)-6,2'-dihydroxy-biphenyl-3-yl]-succinic acid
CID 135543038
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]acetic acid
CID 136043834
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-phenylphenyl)acetic acid
CID 135559073

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid (CID 135490247) is 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid is Nc1ccc2[nH]c(-c3cc(CC(=O)O)cc(-c4cccc(CNC(=O)Nc5ccccc5)c4)c3O)cc2n1.
What is the InChIKey of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid?
The InChIKey is XFBXDMPFSILBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O4/c30-26-10-9-23-25(34-26)15-24(33-23)22-13-18(14-27(35)36)12-21(28(22)37)19-6-4-5-17(11-19)16-31-29(38)32-20-7-2-1-3-8-20/h1-13,15,33,37H,14,16H2,(H2,30,34)(H,35,36)(H2,31,32,38).
What are the key properties of 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid?
2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid has a molecular weight of 507.55 g/mol, XLogP of 5.13, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl)-4-hydroxy-5-[3-[(phenylcarbamoylamino)methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 135490247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).