2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid

C29H32N4O6 — CID 69490404

IUPAC2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid
SMILESCCN(C(=O)COC1CC(CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)c1ccccc1C(=O)O
InChIInChI=1S/C29H32N4O6/c1-2-32(25-13-7-6-12-24(25)28(35)36)27(34)20-38-23-16-22(17-31-26-14-8-9-15-30-26)33(18-23)29(37)39-19-21-10-4-3-5-11-21/h3-15,22-23H,2,16-20H2,1H3,(H,30,31)(H,35,36)
InChIKeyCKJAAIUHBIDHAG-UHFFFAOYSA-N
MW532.60 g/mol
LogP4.04
Rot. Bonds11

About 2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid

2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid (PubChem CID 69490404) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid
PubChem CID69490404
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Name2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid
SMILESCCN(C(=O)COC1CC(CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)c1ccccc1C(=O)O
InChIInChI=1S/C29H32N4O6/c1-2-32(25-13-7-6-12-24(25)28(35)36)27(34)20-38-23-16-22(17-31-26-14-8-9-15-30-26)33(18-23)29(37)39-19-21-10-4-3-5-11-21/h3-15,22-23H,2,16-20H2,1H3,(H,30,31)(H,35,36)
InChIKeyCKJAAIUHBIDHAG-UHFFFAOYSA-N
XLogP4.04
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid?
The IUPAC name of 2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid (CID 69490404) is 2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid?
The canonical SMILES for 2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid is CCN(C(=O)COC1CC(CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)c1ccccc1C(=O)O.
What is the InChIKey of 2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid?
The InChIKey is CKJAAIUHBIDHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-2-32(25-13-7-6-12-24(25)28(35)36)27(34)20-38-23-16-22(17-31-26-14-8-9-15-30-26)33(18-23)29(37)39-19-21-10-4-3-5-11-21/h3-15,22-23H,2,16-20H2,1H3,(H,30,31)(H,35,36).
What are the key properties of 2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid?
2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid has a molecular weight of 532.60 g/mol, XLogP of 4.04, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-[1-phenylmethoxycarbonyl-5-[(pyridin-2-ylamino)methyl]pyrrolidin-3-yl]oxyacetyl]amino]benzoic acid is sourced from PubChem (CID 69490404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).