[(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane

C66H77Cl3N10O16 — CID 159693888

IUPAC[(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane
SMILESC.CC(C)[C@@H](N)C(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc2nnn(O)c2c1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCl.O=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C30H32ClN5O7.C24H21ClN4O5.C11H20ClNO4.CH4/c1-17(2)27(32)30(40)43-16-42-29(39)26(37)15-23(33-28(38)21-10-11-24-25(14-21)36(41)35-34-24)12-18-6-8-19(9-7-18)20-4-3-5-22(31)13-20;25-18-3-1-2-16(11-18)15-6-4-14(5-7-15)10-19(13-22(30)24(32)33)26-23(31)17-8-9-20-21(12-17)29(34)28-27-20;1-7(2)8(9(14)16-6-12)13-10(15)17-11(3,4)5;/h3-11,13-14,17,23,26-27,37,41H,12,15-16,32H2,1-2H3,(H,33,38);1-9,11-12,19,22,30,34H,10,13H2,(H,26,31)(H,32,33);7-8H,6H2,1-5H3,(H,13,15);1H4/t23-,26-,27-;19-,22-;8-;/m110./s1
InChIKeyMWTHPFSQRAYPOX-RQOWGRLNSA-N
MW1372.75 g/mol
LogP9.19
Rot. Bonds24

About [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane

[(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane (PubChem CID 159693888) has the molecular formula C66H77Cl3N10O16 and a molecular weight of 1372.75 g/mol. Its IUPAC name is [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane.

Molecular Properties

Compound Name[(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane
PubChem CID159693888
Molecular FormulaC66H77Cl3N10O16
Molecular Weight1372.75 g/mol
Exact Mass1370.46
IUPAC Name[(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane
SMILESC.CC(C)[C@@H](N)C(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc2nnn(O)c2c1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCl.O=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1ccc2nnn(O)c2c1
InChIInChI=1S/C30H32ClN5O7.C24H21ClN4O5.C11H20ClNO4.CH4/c1-17(2)27(32)30(40)43-16-42-29(39)26(37)15-23(33-28(38)21-10-11-24-25(14-21)36(41)35-34-24)12-18-6-8-19(9-7-18)20-4-3-5-22(31)13-20;25-18-3-1-2-16(11-18)15-6-4-14(5-7-15)10-19(13-22(30)24(32)33)26-23(31)17-8-9-20-21(12-17)29(34)28-27-20;1-7(2)8(9(14)16-6-12)13-10(15)17-11(3,4)5;/h3-11,13-14,17,23,26-27,37,41H,12,15-16,32H2,1-2H3,(H,33,38);1-9,11-12,19,22,30,34H,10,13H2,(H,26,31)(H,32,33);7-8H,6H2,1-5H3,(H,13,15);1H4/t23-,26-,27-;19-,22-;8-;/m110./s1
InChIKeyMWTHPFSQRAYPOX-RQOWGRLNSA-N
XLogP9.19
TPSA381.09 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001372.75
LogP ≤ 59.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane?
The IUPAC name of [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane (CID 159693888) is [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane.
What is the SMILES notation for [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane?
The canonical SMILES for [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane is C.CC(C)[C@@H](N)C(=O)OCOC(=O)[C@H](O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)c1ccc2nnn(O)c2c1.CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCl.O=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)c1ccc2nnn(O)c2c1.
What is the InChIKey of [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane?
The InChIKey is MWTHPFSQRAYPOX-RQOWGRLNSA-N. The full InChI is InChI=1S/C30H32ClN5O7.C24H21ClN4O5.C11H20ClNO4.CH4/c1-17(2)27(32)30(40)43-16-42-29(39)26(37)15-23(33-28(38)21-10-11-24-25(14-21)36(41)35-34-24)12-18-6-8-19(9-7-18)20-4-3-5-22(31)13-20;25-18-3-1-2-16(11-18)15-6-4-14(5-7-15)10-19(13-22(30)24(32)33)26-23(31)17-8-9-20-21(12-17)29(34)28-27-20;1-7(2)8(9(14)16-6-12)13-10(15)17-11(3,4)5;/h3-11,13-14,17,23,26-27,37,41H,12,15-16,32H2,1-2H3,(H,33,38);1-9,11-12,19,22,30,34H,10,13H2,(H,26,31)(H,32,33);7-8H,6H2,1-5H3,(H,13,15);1H4/t23-,26-,27-;19-,22-;8-;/m110./s1.
What are the key properties of [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane?
[(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane has a molecular weight of 1372.75 g/mol, XLogP of 9.19, 24 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-3-methylbutanoyl]oxymethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoate;chloromethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-hydroxybenzotriazole-5-carbonyl)amino]pentanoic acid;methane is sourced from PubChem (CID 159693888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).