acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid

C83H93Cl2N9O24 — CID 158845369

IUPACacetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid
SMILESCC(=O)O.NC(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1.NC(=O)[C@H](CCCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1.NC(=O)[C@H](CCCC(=O)O)CC(=O)[C@H](CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIInChI=1S/C31H34ClN3O8.C30H32ClN3O8.C20H23N3O6.C2H4O2/c32-24-6-1-4-22(16-24)20-9-11-21(12-10-20)27-18-25(43-35-27)13-14-29(38)34-26(7-3-15-42-19-36)28(37)17-23(31(33)41)5-2-8-30(39)40;31-22-5-1-3-20(15-22)18-7-9-19(10-8-18)25-17-23(42-34-25)11-13-27(36)33-24(12-14-29(39)40)26(35)16-21(30(32)41)4-2-6-28(37)38;21-18(25)9-8-17(24)15(7-11-20(27)28)22-19(26)10-6-14-12-16(23-29-14)13-4-2-1-3-5-13;1-2(3)4/h1,4,6,9-12,16,18-19,23,26H,2-3,5,7-8,13-15,17H2,(H2,33,41)(H,34,38)(H,39,40);1,3,5,7-10,15,17,21,24H,2,4,6,11-14,16H2,(H2,32,41)(H,33,36)(H,37,38)(H,39,40);1-5,12,15H,6-11H2,(H2,21,25)(H,22,26)(H,27,28);1H3,(H,3,4)/t23-,26+;21-,24+;15-;/m110./s1
InChIKeyUQXKOZULINHZKT-UWPXUOHBSA-N
MW1671.60 g/mol
LogP10.16
Rot. Bonds48

About acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid

acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid (PubChem CID 158845369) has the molecular formula C83H93Cl2N9O24 and a molecular weight of 1671.60 g/mol. Its IUPAC name is acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid.

Molecular Properties

Compound Nameacetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid
PubChem CID158845369
Molecular FormulaC83H93Cl2N9O24
Molecular Weight1671.60 g/mol
Exact Mass1669.57
IUPAC Nameacetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid
SMILESCC(=O)O.NC(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1.NC(=O)[C@H](CCCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1.NC(=O)[C@H](CCCC(=O)O)CC(=O)[C@H](CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1
InChIInChI=1S/C31H34ClN3O8.C30H32ClN3O8.C20H23N3O6.C2H4O2/c32-24-6-1-4-22(16-24)20-9-11-21(12-10-20)27-18-25(43-35-27)13-14-29(38)34-26(7-3-15-42-19-36)28(37)17-23(31(33)41)5-2-8-30(39)40;31-22-5-1-3-20(15-22)18-7-9-19(10-8-18)25-17-23(42-34-25)11-13-27(36)33-24(12-14-29(39)40)26(35)16-21(30(32)41)4-2-6-28(37)38;21-18(25)9-8-17(24)15(7-11-20(27)28)22-19(26)10-6-14-12-16(23-29-14)13-4-2-1-3-5-13;1-2(3)4/h1,4,6,9-12,16,18-19,23,26H,2-3,5,7-8,13-15,17H2,(H2,33,41)(H,34,38)(H,39,40);1,3,5,7-10,15,17,21,24H,2,4,6,11-14,16H2,(H2,32,41)(H,33,36)(H,37,38)(H,39,40);1-5,12,15H,6-11H2,(H2,21,25)(H,22,26)(H,27,28);1H3,(H,3,4)/t23-,26+;21-,24+;15-;/m110./s1
InChIKeyUQXKOZULINHZKT-UWPXUOHBSA-N
XLogP10.16
TPSA558.67 Ų
H-Bond Donors11
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001671.60
LogP ≤ 510.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid?
The IUPAC name of acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid (CID 158845369) is acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid.
What is the SMILES notation for acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid?
The canonical SMILES for acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid is CC(=O)O.NC(=O)CCC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccccc2)no1.NC(=O)[C@H](CCCC(=O)O)CC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1.NC(=O)[C@H](CCCC(=O)O)CC(=O)[C@H](CCCOC=O)NC(=O)CCc1cc(-c2ccc(-c3cccc(Cl)c3)cc2)no1.
What is the InChIKey of acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid?
The InChIKey is UQXKOZULINHZKT-UWPXUOHBSA-N. The full InChI is InChI=1S/C31H34ClN3O8.C30H32ClN3O8.C20H23N3O6.C2H4O2/c32-24-6-1-4-22(16-24)20-9-11-21(12-10-20)27-18-25(43-35-27)13-14-29(38)34-26(7-3-15-42-19-36)28(37)17-23(31(33)41)5-2-8-30(39)40;31-22-5-1-3-20(15-22)18-7-9-19(10-8-18)25-17-23(42-34-25)11-13-27(36)33-24(12-14-29(39)40)26(35)16-21(30(32)41)4-2-6-28(37)38;21-18(25)9-8-17(24)15(7-11-20(27)28)22-19(26)10-6-14-12-16(23-29-14)13-4-2-1-3-5-13;1-2(3)4/h1,4,6,9-12,16,18-19,23,26H,2-3,5,7-8,13-15,17H2,(H2,33,41)(H,34,38)(H,39,40);1,3,5,7-10,15,17,21,24H,2,4,6,11-14,16H2,(H2,32,41)(H,33,36)(H,37,38)(H,39,40);1-5,12,15H,6-11H2,(H2,21,25)(H,22,26)(H,27,28);1H3,(H,3,4)/t23-,26+;21-,24+;15-;/m110./s1.
What are the key properties of acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid?
acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid has a molecular weight of 1671.60 g/mol, XLogP of 10.16, 48 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(4S)-8-amino-5,8-dioxo-4-[3-(3-phenyl-1,2-oxazol-5-yl)propanoylamino]octanoic acid;(5R,8S)-5-carbamoyl-8-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-11-formyloxy-7-oxoundecanoic acid;(4S,7R)-7-carbamoyl-4-[3-[3-[4-(3-chlorophenyl)phenyl]-1,2-oxazol-5-yl]propanoylamino]-5-oxoundecanedioic acid is sourced from PubChem (CID 158845369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).