4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid

C29H32ClN7O7 — CID 59401972

IUPAC4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
SMILESCCOCCOC1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C29H32ClN7O7/c1-2-43-13-14-44-23-11-12-36(17-23)27(39)16-24(28(40)32-22-7-3-19(4-8-22)29(41)42)33-26(38)10-5-20-15-21(30)6-9-25(20)37-18-31-34-35-37/h3-10,15,18,23-24H,2,11-14,16-17H2,1H3,(H,32,40)(H,33,38)(H,41,42)/b10-5+/t23?,24-/m0/s1
InChIKeyRZTWOGBJICJTMH-YIFWYJGPSA-N
MW626.07 g/mol
LogP2.19
Rot. Bonds14

About 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid

4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid (PubChem CID 59401972) has the molecular formula C29H32ClN7O7 and a molecular weight of 626.07 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
PubChem CID59401972
Molecular FormulaC29H32ClN7O7
Molecular Weight626.07 g/mol
Exact Mass625.21
IUPAC Name4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
SMILESCCOCCOC1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C29H32ClN7O7/c1-2-43-13-14-44-23-11-12-36(17-23)27(39)16-24(28(40)32-22-7-3-19(4-8-22)29(41)42)33-26(38)10-5-20-15-21(30)6-9-25(20)37-18-31-34-35-37/h3-10,15,18,23-24H,2,11-14,16-17H2,1H3,(H,32,40)(H,33,38)(H,41,42)/b10-5+/t23?,24-/m0/s1
InChIKeyRZTWOGBJICJTMH-YIFWYJGPSA-N
XLogP2.19
TPSA177.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.07
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid (CID 59401972) is 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid is CCOCCOC1CCN(C(=O)C[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?
The InChIKey is RZTWOGBJICJTMH-YIFWYJGPSA-N. The full InChI is InChI=1S/C29H32ClN7O7/c1-2-43-13-14-44-23-11-12-36(17-23)27(39)16-24(28(40)32-22-7-3-19(4-8-22)29(41)42)33-26(38)10-5-20-15-21(30)6-9-25(20)37-18-31-34-35-37/h3-10,15,18,23-24H,2,11-14,16-17H2,1H3,(H,32,40)(H,33,38)(H,41,42)/b10-5+/t23?,24-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid?
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid has a molecular weight of 626.07 g/mol, XLogP of 2.19, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-4-[3-(2-ethoxyethoxy)pyrrolidin-1-yl]-4-oxobutanoyl]amino]benzoic acid is sourced from PubChem (CID 59401972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).