2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate

C49H53N9O14 — CID 159654286

IUPAC2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate
SMILESCOC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CCC(N)C(=O)O.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C27H31N5O7.C22H22N4O7/c1-16(2)12-21(29-17(3)33)25(36)28-14-23(34)39-15-32-22-11-10-19(24(35)18-8-6-5-7-9-18)13-20(22)30-26(32)31-27(37)38-4;1-32-22(31)25-21-24-16-11-14(19(28)13-5-3-2-4-6-13)7-9-17(16)26(21)12-33-18(27)10-8-15(23)20(29)30/h5-11,13,16,21H,12,14-15H2,1-4H3,(H,28,36)(H,29,33)(H,30,31,37);2-7,9,11,15H,8,10,12,23H2,1H3,(H,29,30)(H,24,25,31)/t21-;/m0./s1
InChIKeyMRZBIGDOFFXWTA-BOXHHOBZSA-N
MW992.01 g/mol
LogP4.75
Rot. Bonds20

About 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate

2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate (PubChem CID 159654286) has the molecular formula C49H53N9O14 and a molecular weight of 992.01 g/mol. Its IUPAC name is 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Name2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate
PubChem CID159654286
Molecular FormulaC49H53N9O14
Molecular Weight992.01 g/mol
Exact Mass991.37
IUPAC Name2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate
SMILESCOC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CCC(N)C(=O)O.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O
InChIInChI=1S/C27H31N5O7.C22H22N4O7/c1-16(2)12-21(29-17(3)33)25(36)28-14-23(34)39-15-32-22-11-10-19(24(35)18-8-6-5-7-9-18)13-20(22)30-26(32)31-27(37)38-4;1-32-22(31)25-21-24-16-11-14(19(28)13-5-3-2-4-6-13)7-9-17(16)26(21)12-33-18(27)10-8-15(23)20(29)30/h5-11,13,16,21H,12,14-15H2,1-4H3,(H,28,36)(H,29,33)(H,30,31,37);2-7,9,11,15H,8,10,12,23H2,1H3,(H,29,30)(H,24,25,31)/t21-;/m0./s1
InChIKeyMRZBIGDOFFXWTA-BOXHHOBZSA-N
XLogP4.75
TPSA320.56 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.01
LogP ≤ 54.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

4-fluoro-N-[6-[[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-2-yl]benzamide
CID 56654813
1-[[2-[(4-Fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 60195650
1-[[2-[(4-Fluorobenzoyl)amino]-3-[4-(propan-2-ylcarbamoyl)cyclohexyl]benzimidazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 60195732
2-{[2-(5-Carbamoyl-1H-benzoimidazol-2-ylmethyl)-3-methyl-3H-benzoimidazole-5-carbonyl]-amino}-4-carboxy-pentanedioic acid
CID 489239
2-[[3-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]benzoyl]amino]pentanedioic acid
CID 489258
[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate
CID 139408450
4-(Bis-carboxymethyl-carbamoyl)-2-{[2-(5-carbamoyl-1H-benzoimidazol-2-ylmethyl)-3-methyl-3H-benzoimidazole-5-carbonyl]-amino}-butyric acid
CID 44315765
2-[[4-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]benzoyl]amino]pentanedioic acid
CID 489257
(2S)-2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid
CID 139408443
tert-butyl 3-(2-(4-acetylphenylamino)-6-(diisopentylcarbamoyl)-1H-benzo[d]imidazol-1-yl)propylcarbamate
CID 44432918
(2S)-2-[[2-[(5-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methyl-benzimidazole-5-carbonyl]amino]-5-(dicarboxyamino)-5-oxo-pentanoic acid
CID 489247
2-[[1-Cyclohexyl-2-(2-phenyl-6-quinolyl)benzimidazole-5-carbonyl]amino]pentanedioic acid
CID 5276162

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate?
The IUPAC name of 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate (CID 159654286) is 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate.
What is the SMILES notation for 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate?
The canonical SMILES for 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate is COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CCC(N)C(=O)O.COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O.
What is the InChIKey of 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate?
The InChIKey is MRZBIGDOFFXWTA-BOXHHOBZSA-N. The full InChI is InChI=1S/C27H31N5O7.C22H22N4O7/c1-16(2)12-21(29-17(3)33)25(36)28-14-23(34)39-15-32-22-11-10-19(24(35)18-8-6-5-7-9-18)13-20(22)30-26(32)31-27(37)38-4;1-32-22(31)25-21-24-16-11-14(19(28)13-5-3-2-4-6-13)7-9-17(16)26(21)12-33-18(27)10-8-15(23)20(29)30/h5-11,13,16,21H,12,14-15H2,1-4H3,(H,28,36)(H,29,33)(H,30,31,37);2-7,9,11,15H,8,10,12,23H2,1H3,(H,29,30)(H,24,25,31)/t21-;/m0./s1.
What are the key properties of 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate?
2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate has a molecular weight of 992.01 g/mol, XLogP of 4.75, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methoxy]-5-oxopentanoic acid;[5-benzoyl-2-(methoxycarbonylamino)benzimidazol-1-yl]methyl 2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetate is sourced from PubChem (CID 159654286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).