ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate

C28H29N3O5 — CID 41190715

IUPACethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](NC(=O)c2ccccc2NC(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H29N3O5/c1-4-36-28(35)20-14-16-21(17-15-20)29-27(34)24(18(2)3)31-26(33)22-12-8-9-13-23(22)30-25(32)19-10-6-5-7-11-19/h5-18,24H,4H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)/t24-/m1/s1
InChIKeyXPWTZHQJBXJWHK-XMMPIXPASA-N
MW487.56 g/mol
LogP4.51
Rot. Bonds9

About ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate

ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate (PubChem CID 41190715) has the molecular formula C28H29N3O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
PubChem CID41190715
Molecular FormulaC28H29N3O5
Molecular Weight487.56 g/mol
Exact Mass487.21
IUPAC Nameethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](NC(=O)c2ccccc2NC(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C28H29N3O5/c1-4-36-28(35)20-14-16-21(17-15-20)29-27(34)24(18(2)3)31-26(33)22-12-8-9-13-23(22)30-25(32)19-10-6-5-7-11-19/h5-18,24H,4H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)/t24-/m1/s1
InChIKeyXPWTZHQJBXJWHK-XMMPIXPASA-N
XLogP4.51
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate with MolForge

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Related Compounds

2-benzamido-N-[(2R)-1-(4-bromoanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 1340022
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 4805935
N-[(2R)-1-anilino-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 1203053
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 8014904
ethyl 2-[[4-(2-methylpropylcarbamoyl)benzoyl]amino]benzoate
CID 109044011
ethyl 4-[(2-benzoylphenyl)carbamoylamino]benzoate
CID 46859858
2-benzamido-N-[1-(2-benzoylhydrazinyl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 3455596
ethyl 4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 5236390
N-[(2R)-1-(butylamino)-3-methyl-1-oxobutan-2-yl]-2-[(4-methoxybenzoyl)amino]benzamide
CID 7182295
ethyl (2S)-2-[(2-benzamidobenzoyl)amino]butanoate
CID 2177719
ethyl 2-[(4-methoxycarbonylbenzoyl)amino]benzoate
CID 16604959

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate (CID 41190715) is ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](NC(=O)c2ccccc2NC(=O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
The InChIKey is XPWTZHQJBXJWHK-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29N3O5/c1-4-36-28(35)20-14-16-21(17-15-20)29-27(34)24(18(2)3)31-26(33)22-12-8-9-13-23(22)30-25(32)19-10-6-5-7-11-19/h5-18,24H,4H2,1-3H3,(H,29,34)(H,30,32)(H,31,33)/t24-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate?
ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate has a molecular weight of 487.56 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-[(2-benzamidobenzoyl)amino]-3-methylbutanoyl]amino]benzoate is sourced from PubChem (CID 41190715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).