[2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate

C80H88N10O25S6 — CID 161192815

IUPAC[2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate
SMILESCC(=O)NC(CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)C(N)=O.CCOC(=O)C(CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)=N\[H])N(C)C
InChIInChI=1S/C30H35N5O8S2.C26H28N2O9S2.C24H25N3O8S2/c1-17(36)33-22(15-44)29(40)43-25-11-7-5-9-20(25)28(39)42-26-12-8-6-10-21(26)30(41)45-16-23(34-18(2)37)24(38)13-19(31)14-27(32)35(3)4;1-4-35-24(32)20(28-16(3)30)14-39-26(34)18-10-6-8-12-22(18)36-23(31)17-9-5-7-11-21(17)37-25(33)19(13-38)27-15(2)29;1-13(28)26-17(11-36)23(32)35-19-9-5-3-7-15(19)22(31)34-20-10-6-4-8-16(20)24(33)37-12-18(21(25)30)27-14(2)29/h5-12,22-23,31-32,44H,13-16H2,1-4H3,(H,33,36)(H,34,37);5-12,19-20,38H,4,13-14H2,1-3H3,(H,27,29)(H,28,30);3-10,17-18,36H,11-12H2,1-2H3,(H2,25,30)(H,26,28)(H,27,29)/b31-19-,32-27-;;
InChIKeyUTYIGILEVXCQEU-NMMQJNLDSA-N
MW1782.03 g/mol
LogP5.83
Rot. Bonds38

About [2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate

[2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate (PubChem CID 161192815) has the molecular formula C80H88N10O25S6 and a molecular weight of 1782.03 g/mol. Its IUPAC name is [2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate.

Molecular Properties

Compound Name[2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate
PubChem CID161192815
Molecular FormulaC80H88N10O25S6
Molecular Weight1782.03 g/mol
Exact Mass1780.42
IUPAC Name[2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate
SMILESCC(=O)NC(CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)C(N)=O.CCOC(=O)C(CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)=N\[H])N(C)C
InChIInChI=1S/C30H35N5O8S2.C26H28N2O9S2.C24H25N3O8S2/c1-17(36)33-22(15-44)29(40)43-25-11-7-5-9-20(25)28(39)42-26-12-8-6-10-21(26)30(41)45-16-23(34-18(2)37)24(38)13-19(31)14-27(32)35(3)4;1-4-35-24(32)20(28-16(3)30)14-39-26(34)18-10-6-8-12-22(18)36-23(31)17-9-5-7-11-21(17)37-25(33)19(13-38)27-15(2)29;1-13(28)26-17(11-36)23(32)35-19-9-5-3-7-15(19)22(31)34-20-10-6-4-8-16(20)24(33)37-12-18(21(25)30)27-14(2)29/h5-12,22-23,31-32,44H,13-16H2,1-4H3,(H,33,36)(H,34,37);5-12,19-20,38H,4,13-14H2,1-3H3,(H,27,29)(H,28,30);3-10,17-18,36H,11-12H2,1-2H3,(H2,25,30)(H,26,28)(H,27,29)/b31-19-,32-27-;;
InChIKeyUTYIGILEVXCQEU-NMMQJNLDSA-N
XLogP5.83
TPSA521.01 Ų
H-Bond Donors12
H-Bond Acceptors33
Rotatable Bonds38
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001782.03
LogP ≤ 55.83
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 158721142
[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-[2-[[(Z)-but-2-en-2-yl]amino]-3-sulfanylpropanoyl]oxybenzoate
CID 89132948
[2-(2-acetamido-3-oxobutyl)sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 89132946
[2-[2-acetamido-3-[[amino-[[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 76698671
methyl 2-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487537
2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-5-(2,4-difluorophenyl)benzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;2-acetamido-3-[2-acetamido-3-[2-(2-acetamido-3-sulfanylpropanoyl)oxy-4-methylbenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid;[2-[2-acetamido-3-(2-acetamido-3-amino-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-sulfanylpropanoate;[2-[2-acetamido-3-(2-acetamido-3-methoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-5-methylphenyl] 2-acetamido-3-sulfanylpropanoate
CID 160556725
[2-[2-acetamido-3-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanyl-3-oxopropyl]sulfanylcarbonyl-4-(2,4-difluorophenyl)phenyl] 2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoate
CID 89132993
2-acetamido-3-[2-acetamido-3-[2-(2-hydroxybenzoyl)oxybenzoyl]sulfanylpropanoyl]sulfanylpropanoic acid
CID 143893134
(2-acetylphenyl) (2-acetamido-3-oxobutyl)sulfanylformate
CID 91046266
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
methyl 2-[(2R)-2-acetamido-3-[[amino-[(E)-[amino(dimethylamino)methylidene]amino]methylidene]amino]-3-oxopropyl]sulfanylcarbonyloxybenzoate
CID 59487589
2-[2-[2-acetamido-3-(2-acetamido-3-sulfanylpropanoyl)sulfanylpropanoyl]oxybenzoyl]oxybenzoic acid;2-[2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoyl]oxybenzoic acid;[2-[4-[(E)-2-[3,5-bis[[2-(2-hydroxybenzoyl)oxybenzoyl]oxy]phenyl]ethenyl]phenoxy]carbonylphenyl] 2-hydroxybenzoate
CID 158459228

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate?
The IUPAC name of [2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate (CID 161192815) is [2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate.
What is the SMILES notation for [2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate?
The canonical SMILES for [2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate is CC(=O)NC(CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)C(N)=O.CCOC(=O)C(CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O.[H]/N=C(/C/C(CC(=O)C(CSC(=O)c1ccccc1OC(=O)c1ccccc1OC(=O)C(CS)NC(C)=O)NC(C)=O)=N\[H])N(C)C.
What is the InChIKey of [2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate?
The InChIKey is UTYIGILEVXCQEU-NMMQJNLDSA-N. The full InChI is InChI=1S/C30H35N5O8S2.C26H28N2O9S2.C24H25N3O8S2/c1-17(36)33-22(15-44)29(40)43-25-11-7-5-9-20(25)28(39)42-26-12-8-6-10-21(26)30(41)45-16-23(34-18(2)37)24(38)13-19(31)14-27(32)35(3)4;1-4-35-24(32)20(28-16(3)30)14-39-26(34)18-10-6-8-12-22(18)36-23(31)17-9-5-7-11-21(17)37-25(33)19(13-38)27-15(2)29;1-13(28)26-17(11-36)23(32)35-19-9-5-3-7-15(19)22(31)34-20-10-6-4-8-16(20)24(33)37-12-18(21(25)30)27-14(2)29/h5-12,22-23,31-32,44H,13-16H2,1-4H3,(H,33,36)(H,34,37);5-12,19-20,38H,4,13-14H2,1-3H3,(H,27,29)(H,28,30);3-10,17-18,36H,11-12H2,1-2H3,(H2,25,30)(H,26,28)(H,27,29)/b31-19-,32-27-;;.
What are the key properties of [2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate?
[2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate has a molecular weight of 1782.03 g/mol, XLogP of 5.83, 38 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetamido-3-amino-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-[2-acetamido-7-(dimethylamino)-5,7-diimino-3-oxoheptyl]sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate;[2-(2-acetamido-3-ethoxy-3-oxopropyl)sulfanylcarbonylphenyl] 2-(2-acetamido-3-sulfanylpropanoyl)oxybenzoate is sourced from PubChem (CID 161192815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).