6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate

C75H96BrClN6O18S3 — CID 159380023

IUPAC6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate
SMILESCOC(=O)C(O)CS.COC(=O)C(O)CSCC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.COC(=O)C1CO1.NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.O=C(CSCC(O)C(=O)O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.O=C(Cl)CBr
InChIInChI=1S/C24H30N2O5S.C23H28N2O5S.C18H22N2O.C4H8O3S.C4H6O3.C2H2BrClO/c1-31-24(30)21(27)16-32-17-23(29)25-14-7-3-6-13-22(28)26-20-12-8-11-19(15-20)18-9-4-2-5-10-18;26-20(23(29)30)15-31-16-22(28)24-13-6-2-5-12-21(27)25-19-11-7-10-18(14-19)17-8-3-1-4-9-17;19-13-6-2-5-12-18(21)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15;1-7-4(6)3(5)2-8;1-6-4(5)3-2-7-3;3-1-2(4)5/h2,4-5,8-12,15,21,27H,3,6-7,13-14,16-17H2,1H3,(H,25,29)(H,26,28);1,3-4,7-11,14,20,26H,2,5-6,12-13,15-16H2,(H,24,28)(H,25,27)(H,29,30);1,3-4,7-11,14H,2,5-6,12-13,19H2,(H,20,21);3,5,8H,2H2,1H3;3H,2H2,1H3;1H2
InChIKeyLKUDUUFANMNRAU-UHFFFAOYSA-N
MW1581.17 g/mol
LogP10.35
Rot. Bonds37

About 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate

6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate (PubChem CID 159380023) has the molecular formula C75H96BrClN6O18S3 and a molecular weight of 1581.17 g/mol. Its IUPAC name is 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate.

Molecular Properties

Compound Name6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate
PubChem CID159380023
Molecular FormulaC75H96BrClN6O18S3
Molecular Weight1581.17 g/mol
Exact Mass1578.48
IUPAC Name6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate
SMILESCOC(=O)C(O)CS.COC(=O)C(O)CSCC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.COC(=O)C1CO1.NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.O=C(CSCC(O)C(=O)O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.O=C(Cl)CBr
InChIInChI=1S/C24H30N2O5S.C23H28N2O5S.C18H22N2O.C4H8O3S.C4H6O3.C2H2BrClO/c1-31-24(30)21(27)16-32-17-23(29)25-14-7-3-6-13-22(28)26-20-12-8-11-19(15-20)18-9-4-2-5-10-18;26-20(23(29)30)15-31-16-22(28)24-13-6-2-5-12-21(27)25-19-11-7-10-18(14-19)17-8-3-1-4-9-17;19-13-6-2-5-12-18(21)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15;1-7-4(6)3(5)2-8;1-6-4(5)3-2-7-3;3-1-2(4)5/h2,4-5,8-12,15,21,27H,3,6-7,13-14,16-17H2,1H3,(H,25,29)(H,26,28);1,3-4,7-11,14,20,26H,2,5-6,12-13,15-16H2,(H,24,28)(H,25,27)(H,29,30);1,3-4,7-11,14H,2,5-6,12-13,19H2,(H,20,21);3,5,8H,2H2,1H3;3H,2H2,1H3;1H2
InChIKeyLKUDUUFANMNRAU-UHFFFAOYSA-N
XLogP10.35
TPSA378.01 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001581.17
LogP ≤ 510.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate with MolForge

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Related Compounds

methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;6-[[2-[(4-methylsulfanylphenyl)methylsulfanyl]acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 162187442
6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69386598
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69384583
CID 58756744
CID 58756744
2-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfinylacetic acid
CID 11952973
6-[[2-[[4-(hydroxymethyl)phenyl]methoxy]acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11952976
6-[[2-(furan-3-ylmethoxy)acetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 11953017
N-(3-phenylphenyl)-5-(sulfamoylamino)pentanamide
CID 44591286
N-[6-oxo-6-[3-(6-oxo-1H-pyridazin-3-yl)anilino]hexyl]benzamide
CID 108747772
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
7-amino-N-(4-anilinophenyl)heptanamide
CID 119676142
N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate?
The IUPAC name of 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate (CID 159380023) is 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate.
What is the SMILES notation for 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate?
The canonical SMILES for 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate is COC(=O)C(O)CS.COC(=O)C(O)CSCC(=O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.COC(=O)C1CO1.NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.O=C(CSCC(O)C(=O)O)NCCCCCC(=O)Nc1cccc(-c2ccccc2)c1.O=C(Cl)CBr.
What is the InChIKey of 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate?
The InChIKey is LKUDUUFANMNRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5S.C23H28N2O5S.C18H22N2O.C4H8O3S.C4H6O3.C2H2BrClO/c1-31-24(30)21(27)16-32-17-23(29)25-14-7-3-6-13-22(28)26-20-12-8-11-19(15-20)18-9-4-2-5-10-18;26-20(23(29)30)15-31-16-22(28)24-13-6-2-5-12-21(27)25-19-11-7-10-18(14-19)17-8-3-1-4-9-17;19-13-6-2-5-12-18(21)20-17-11-7-10-16(14-17)15-8-3-1-4-9-15;1-7-4(6)3(5)2-8;1-6-4(5)3-2-7-3;3-1-2(4)5/h2,4-5,8-12,15,21,27H,3,6-7,13-14,16-17H2,1H3,(H,25,29)(H,26,28);1,3-4,7-11,14,20,26H,2,5-6,12-13,15-16H2,(H,24,28)(H,25,27)(H,29,30);1,3-4,7-11,14H,2,5-6,12-13,19H2,(H,20,21);3,5,8H,2H2,1H3;3H,2H2,1H3;1H2.
What are the key properties of 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate?
6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate has a molecular weight of 1581.17 g/mol, XLogP of 10.35, 37 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(3-phenylphenyl)hexanamide;2-bromoacetyl chloride;2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoic acid;methyl 2-hydroxy-3-[2-oxo-2-[[6-oxo-6-(3-phenylanilino)hexyl]amino]ethyl]sulfanylpropanoate;methyl 2-hydroxy-3-sulfanylpropanoate;methyl oxirane-2-carboxylate is sourced from PubChem (CID 159380023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).