3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

C29H29N5O6 — CID 59948320

IUPAC3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C29H29N5O6/c1-19(35)34(17-26-31-23-9-5-6-10-24(23)32-26)16-20-11-13-22(14-12-20)27(36)30-15-25(28(37)38)33-29(39)40-18-21-7-3-2-4-8-21/h2-14,25H,15-18H2,1H3,(H,30,36)(H,31,32)(H,33,39)(H,37,38)
InChIKeyRDTKXGYOFJQSEI-UHFFFAOYSA-N
MW543.58 g/mol
LogP3.22
Rot. Bonds11

About 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid

3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 59948320) has the molecular formula C29H29N5O6 and a molecular weight of 543.58 g/mol. Its IUPAC name is 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID59948320
Molecular FormulaC29H29N5O6
Molecular Weight543.58 g/mol
Exact Mass543.21
IUPAC Name3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C29H29N5O6/c1-19(35)34(17-26-31-23-9-5-6-10-24(23)32-26)16-20-11-13-22(14-12-20)27(36)30-15-25(28(37)38)33-29(39)40-18-21-7-3-2-4-8-21/h2-14,25H,15-18H2,1H3,(H,30,36)(H,31,32)(H,33,39)(H,37,38)
InChIKeyRDTKXGYOFJQSEI-UHFFFAOYSA-N
XLogP3.22
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamothioyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948287
3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
CID 59948250
3-[[4-[[1H-benzimidazol-2-ylmethyl(carboxymethylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(phenylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
CID 91350174
3-[[4-[[1-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 59948233
(2S)-3-[[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 66672073
benzyl (2R)-3-(1H-benzimidazol-2-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10670243
3-[[4-[[acetyl-[1-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[acetyl-[2-(1H-benzimidazol-2-yl)ethyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethylamino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[2-(1H-benzimidazol-2-yl)ethyl-(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160541367
(2S)-3-(carbamoylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 89488315
3-[[4-[[(7a-methyl-1,3a,4,5-tetrahydrobenzimidazol-2-yl)methyl-(4-ethoxy-4-oxobutanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 163905650
N-(1H-benzimidazol-2-ylmethyl)-4-[[bis(2-methoxyethyl)amino]methyl]benzamide
CID 59826293
(2S)-2-benzamido-4-(1H-benzimidazol-2-yl)butanoic acid
CID 746051
(2S)-4-acetamido-2-(phenylmethoxycarbonylamino)butanoic acid
CID 135375186

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid (CID 59948320) is 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is CC(=O)N(Cc1ccc(C(=O)NCC(NC(=O)OCc2ccccc2)C(=O)O)cc1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is RDTKXGYOFJQSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O6/c1-19(35)34(17-26-31-23-9-5-6-10-24(23)32-26)16-20-11-13-22(14-12-20)27(36)30-15-25(28(37)38)33-29(39)40-18-21-7-3-2-4-8-21/h2-14,25H,15-18H2,1H3,(H,30,36)(H,31,32)(H,33,39)(H,37,38).
What are the key properties of 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid?
3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 543.58 g/mol, XLogP of 3.22, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[acetyl(1H-benzimidazol-2-ylmethyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 59948320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).