4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid

C39H61N3O12S3 — CID 88881744

IUPAC4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid
SMILESC/C(=C\c1csc(C)n1)C1CCC(NCCOC(=O)OCCSSCC(C=O)NC(=O)C(C)CC(=O)O)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C39H61N3O12S3/c1-23-9-8-10-28(40-13-14-52-38(51)53-15-16-56-57-22-30(20-43)42-37(50)25(3)18-33(45)46)11-12-31(24(2)17-29-21-55-27(5)41-29)54-34(47)19-32(44)39(6,7)36(49)26(4)35(23)48/h17,20-21,23,25-26,28,30-32,35,40,44,48H,8-16,18-19,22H2,1-7H3,(H,42,50)(H,45,46)/b24-17+
InChIKeyORCQHRFJYNOPHH-JJIBRWJFSA-N
MW860.13 g/mol
LogP5.00
Rot. Bonds17

About 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid

4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid (PubChem CID 88881744) has the molecular formula C39H61N3O12S3 and a molecular weight of 860.13 g/mol. Its IUPAC name is 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid
PubChem CID88881744
Molecular FormulaC39H61N3O12S3
Molecular Weight860.13 g/mol
Exact Mass859.34
IUPAC Name4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid
SMILESC/C(=C\c1csc(C)n1)C1CCC(NCCOC(=O)OCCSSCC(C=O)NC(=O)C(C)CC(=O)O)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1
InChIInChI=1S/C39H61N3O12S3/c1-23-9-8-10-28(40-13-14-52-38(51)53-15-16-56-57-22-30(20-43)42-37(50)25(3)18-33(45)46)11-12-31(24(2)17-29-21-55-27(5)41-29)54-34(47)19-32(44)39(6,7)36(49)26(4)35(23)48/h17,20-21,23,25-26,28,30-32,35,40,44,48H,8-16,18-19,22H2,1-7H3,(H,42,50)(H,45,46)/b24-17+
InChIKeyORCQHRFJYNOPHH-JJIBRWJFSA-N
XLogP5.00
TPSA227.75 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.13
LogP ≤ 55.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid (CID 88881744) is 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid is C/C(=C\c1csc(C)n1)C1CCC(NCCOC(=O)OCCSSCC(C=O)NC(=O)C(C)CC(=O)O)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1.
What is the InChIKey of 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
The InChIKey is ORCQHRFJYNOPHH-JJIBRWJFSA-N. The full InChI is InChI=1S/C39H61N3O12S3/c1-23-9-8-10-28(40-13-14-52-38(51)53-15-16-56-57-22-30(20-43)42-37(50)25(3)18-33(45)46)11-12-31(24(2)17-29-21-55-27(5)41-29)54-34(47)19-32(44)39(6,7)36(49)26(4)35(23)48/h17,20-21,23,25-26,28,30-32,35,40,44,48H,8-16,18-19,22H2,1-7H3,(H,42,50)(H,45,46)/b24-17+.
What are the key properties of 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid?
4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid has a molecular weight of 860.13 g/mol, XLogP of 5.00, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[2-[[10,14-dihydroxy-9,11,13,13-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-12,16-dioxo-oxacyclohexadec-5-yl]amino]ethoxycarbonyloxy]ethyldisulfanyl]-3-oxopropan-2-yl]amino]-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 88881744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).