3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane

C58H58Cl2N8O16 — CID 161373571

IUPAC3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane
SMILESCOCCN=C=O.COCCNC(=O)Oc1cccc(CNC(=O)c2ccc(C(=O)NC(CNC(=O)c3ccccc3)C(=O)O)c(Cl)c2)c1.O=C(NCc1cccc(O)c1)c1ccc(C(=O)NC(CNC(=O)c2ccccc2)C(=O)O)c(Cl)c1
InChIInChI=1S/C29H29ClN4O8.C25H22ClN3O6.C4H7NO2/c1-41-13-12-31-29(40)42-21-9-5-6-18(14-21)16-32-26(36)20-10-11-22(23(30)15-20)27(37)34-24(28(38)39)17-33-25(35)19-7-3-2-4-8-19;26-20-12-17(23(32)27-13-15-5-4-8-18(30)11-15)9-10-19(20)24(33)29-21(25(34)35)14-28-22(31)16-6-2-1-3-7-16;1-7-3-2-5-4-6/h2-11,14-15,24H,12-13,16-17H2,1H3,(H,31,40)(H,32,36)(H,33,35)(H,34,37)(H,38,39);1-12,21,30H,13-14H2,(H,27,32)(H,28,31)(H,29,33)(H,34,35);2-3H2,1H3
InChIKeyVQUAOOKTGLXXGT-UHFFFAOYSA-N
MW1194.05 g/mol
LogP5.18
Rot. Bonds25

About 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane

3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane (PubChem CID 161373571) has the molecular formula C58H58Cl2N8O16 and a molecular weight of 1194.05 g/mol. Its IUPAC name is 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane.

Molecular Properties

Compound Name3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane
PubChem CID161373571
Molecular FormulaC58H58Cl2N8O16
Molecular Weight1194.05 g/mol
Exact Mass1192.33
IUPAC Name3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane
SMILESCOCCN=C=O.COCCNC(=O)Oc1cccc(CNC(=O)c2ccc(C(=O)NC(CNC(=O)c3ccccc3)C(=O)O)c(Cl)c2)c1.O=C(NCc1cccc(O)c1)c1ccc(C(=O)NC(CNC(=O)c2ccccc2)C(=O)O)c(Cl)c1
InChIInChI=1S/C29H29ClN4O8.C25H22ClN3O6.C4H7NO2/c1-41-13-12-31-29(40)42-21-9-5-6-18(14-21)16-32-26(36)20-10-11-22(23(30)15-20)27(37)34-24(28(38)39)17-33-25(35)19-7-3-2-4-8-19;26-20-12-17(23(32)27-13-15-5-4-8-18(30)11-15)9-10-19(20)24(33)29-21(25(34)35)14-28-22(31)16-6-2-1-3-7-16;1-7-3-2-5-4-6/h2-11,14-15,24H,12-13,16-17H2,1H3,(H,31,40)(H,32,36)(H,33,35)(H,34,37)(H,38,39);1-12,21,30H,13-14H2,(H,27,32)(H,28,31)(H,29,33)(H,34,35);2-3H2,1H3
InChIKeyVQUAOOKTGLXXGT-UHFFFAOYSA-N
XLogP5.18
TPSA355.65 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001194.05
LogP ≤ 55.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane with MolForge

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Related Compounds

(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823407
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(3,5-dinitrobenzoyl)amino]propanoic acid
CID 86585141
(2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68820916
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(cinnoline-4-carbonylamino)propanoic acid
CID 20714652
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(5-nitrofuran-2-carbonyl)amino]propanoic acid
CID 68820867
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid
CID 22661316
(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68819977
(2S)-3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823763
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]propanoic acid
CID 68819437
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[[(2S)-5-oxooxolane-2-carbonyl]amino]propanoic acid
CID 68819876
(2S)-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(3-thiophen-2-ylprop-2-enoylamino)propanoic acid
CID 68821761

Frequently Asked Questions

What is the IUPAC name of 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane?
The IUPAC name of 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane (CID 161373571) is 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane.
What is the SMILES notation for 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane?
The canonical SMILES for 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane is COCCN=C=O.COCCNC(=O)Oc1cccc(CNC(=O)c2ccc(C(=O)NC(CNC(=O)c3ccccc3)C(=O)O)c(Cl)c2)c1.O=C(NCc1cccc(O)c1)c1ccc(C(=O)NC(CNC(=O)c2ccccc2)C(=O)O)c(Cl)c1.
What is the InChIKey of 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane?
The InChIKey is VQUAOOKTGLXXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O8.C25H22ClN3O6.C4H7NO2/c1-41-13-12-31-29(40)42-21-9-5-6-18(14-21)16-32-26(36)20-10-11-22(23(30)15-20)27(37)34-24(28(38)39)17-33-25(35)19-7-3-2-4-8-19;26-20-12-17(23(32)27-13-15-5-4-8-18(30)11-15)9-10-19(20)24(33)29-21(25(34)35)14-28-22(31)16-6-2-1-3-7-16;1-7-3-2-5-4-6/h2-11,14-15,24H,12-13,16-17H2,1H3,(H,31,40)(H,32,36)(H,33,35)(H,34,37)(H,38,39);1-12,21,30H,13-14H2,(H,27,32)(H,28,31)(H,29,33)(H,34,35);2-3H2,1H3.
What are the key properties of 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane?
3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane has a molecular weight of 1194.05 g/mol, XLogP of 5.18, 25 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzamido-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid;3-benzamido-2-[[2-chloro-4-[[3-(2-methoxyethylcarbamoyloxy)phenyl]methylcarbamoyl]benzoyl]amino]propanoic acid;1-isocyanato-2-methoxyethane is sourced from PubChem (CID 161373571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).