3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid

C61H78N12O16S — CID 90967102

IUPAC3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
SMILESCCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC(CCSC)C(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NCC(=O)OCC)cc1)C(=O)O
InChIInChI=1S/C32H42N6O8S.C29H36N6O8/c1-4-6-16-46-32(44)37-26(29(40)41)18-33-28(39)22-13-11-21(12-14-22)19-38(20-27-34-23-9-7-8-10-24(23)35-27)31(43)36-25(15-17-47-3)30(42)45-5-2;1-3-5-14-43-29(41)34-23(27(38)39)15-30-26(37)20-12-10-19(11-13-20)17-35(28(40)31-16-25(36)42-4-2)18-24-32-21-8-6-7-9-22(21)33-24/h7-14,25-26H,4-6,15-20H2,1-3H3,(H,33,39)(H,34,35)(H,36,43)(H,37,44)(H,40,41);6-13,23H,3-5,14-18H2,1-2H3,(H,30,37)(H,31,40)(H,32,33)(H,34,41)(H,38,39)
InChIKeyHQBALPXVQQKNCD-UHFFFAOYSA-N
MW1267.43 g/mol
LogP6.22
Rot. Bonds33

About 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid

3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid (PubChem CID 90967102) has the molecular formula C61H78N12O16S and a molecular weight of 1267.43 g/mol. Its IUPAC name is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
PubChem CID90967102
Molecular FormulaC61H78N12O16S
Molecular Weight1267.43 g/mol
Exact Mass1266.54
IUPAC Name3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
SMILESCCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC(CCSC)C(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NCC(=O)OCC)cc1)C(=O)O
InChIInChI=1S/C32H42N6O8S.C29H36N6O8/c1-4-6-16-46-32(44)37-26(29(40)41)18-33-28(39)22-13-11-21(12-14-22)19-38(20-27-34-23-9-7-8-10-24(23)35-27)31(43)36-25(15-17-47-3)30(42)45-5-2;1-3-5-14-43-29(41)34-23(27(38)39)15-30-26(37)20-12-10-19(11-13-20)17-35(28(40)31-16-25(36)42-4-2)18-24-32-21-8-6-7-9-22(21)33-24/h7-14,25-26H,4-6,15-20H2,1-3H3,(H,33,39)(H,34,35)(H,36,43)(H,37,44)(H,40,41);6-13,23H,3-5,14-18H2,1-2H3,(H,30,37)(H,31,40)(H,32,33)(H,34,41)(H,38,39)
InChIKeyHQBALPXVQQKNCD-UHFFFAOYSA-N
XLogP6.22
TPSA384.10 Ų
H-Bond Donors10
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001267.43
LogP ≤ 56.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[[3-[(1-isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoyl]amino]butanedioic acid
CID 3010845
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl(cyclohexylcarbamoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 9830626
(2S)-2-(butoxycarbonylamino)-3-[[2-(4-carbamimidoylphenyl)-3H-benzimidazole-5-carbonyl]amino]propanoic acid
CID 44342873
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
CID 9851742
3-[[4-[[1H-benzimidazol-2-ylmethyl-[(4-fluorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
CID 59948234
Butyric acid, 2-benzoylamino-4-methylsulfanyl-, 1H-benzoimidazol-2-ylmethyl ester
CID 4002997
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl-(2-methoxyacetyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 9807293
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl(3-cyclopentylpropanoyl)amino]methyl]benzoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 9808613
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 9830679
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl(propan-2-ylcarbamoyl)amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
CID 9850590
(2S)-3-[[4-[[1H-benzimidazol-2-ylmethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid
CID 9851869
(2R)-3-[[4-[[1H-benzimidazol-2-ylmethyl(3-phenylpropanoyl)amino]methyl]benzoyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 9852266

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid (CID 90967102) is 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid is CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NC(CCSC)C(=O)OCC)cc1)C(=O)O.CCCCOC(=O)NC(CNC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)C(=O)NCC(=O)OCC)cc1)C(=O)O.
What is the InChIKey of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
The InChIKey is HQBALPXVQQKNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O8S.C29H36N6O8/c1-4-6-16-46-32(44)37-26(29(40)41)18-33-28(39)22-13-11-21(12-14-22)19-38(20-27-34-23-9-7-8-10-24(23)35-27)31(43)36-25(15-17-47-3)30(42)45-5-2;1-3-5-14-43-29(41)34-23(27(38)39)15-30-26(37)20-12-10-19(11-13-20)17-35(28(40)31-16-25(36)42-4-2)18-24-32-21-8-6-7-9-22(21)33-24/h7-14,25-26H,4-6,15-20H2,1-3H3,(H,33,39)(H,34,35)(H,36,43)(H,37,44)(H,40,41);6-13,23H,3-5,14-18H2,1-2H3,(H,30,37)(H,31,40)(H,32,33)(H,34,41)(H,38,39).
What are the key properties of 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid?
3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid has a molecular weight of 1267.43 g/mol, XLogP of 6.22, 33 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1H-benzimidazol-2-ylmethyl-[(1-ethoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid;3-[[4-[[1H-benzimidazol-2-ylmethyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoyl]amino]-2-(butoxycarbonylamino)propanoic acid is sourced from PubChem (CID 90967102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).