(Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane

C57H70ClN5O10S2 — CID 159314473

IUPAC(Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane
SMILESS.[C-]#[N+]/C(=C\c1nccs1)C(=O)N[C@@H](CCC)c1ccc(OCCOCCOCCOCCOCCOCCOCCCC(=O)c2ccc(-c3ccc4c(c3)[C@H](Nc3ccc(Cl)cc3)C[C@H](C)N4C(C)=O)cc2)cc1
InChIInChI=1S/C57H68ClN5O10S.H2S/c1-5-7-51(62-57(66)53(59-4)40-56-60-23-37-74-56)44-13-20-49(21-14-44)73-36-35-72-34-33-71-32-31-70-30-29-69-28-27-68-26-25-67-24-6-8-55(65)45-11-9-43(10-12-45)46-15-22-54-50(39-46)52(38-41(2)63(54)42(3)64)61-48-18-16-47(58)17-19-48;/h9-23,37,39-41,51-52,61H,5-8,24-36,38H2,1-3H3,(H,62,66);1H2/b53-40-;/t41-,51-,52+;/m0./s1
InChIKeyLCYQOKZBQBYZJF-PRDGQURUSA-N
MW1084.80 g/mol
LogP10.93
Rot. Bonds33

About (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane

(Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane (PubChem CID 159314473) has the molecular formula C57H70ClN5O10S2 and a molecular weight of 1084.80 g/mol. Its IUPAC name is (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane.

Molecular Properties

Compound Name(Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane
PubChem CID159314473
Molecular FormulaC57H70ClN5O10S2
Molecular Weight1084.80 g/mol
Exact Mass1083.43
IUPAC Name(Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane
SMILESS.[C-]#[N+]/C(=C\c1nccs1)C(=O)N[C@@H](CCC)c1ccc(OCCOCCOCCOCCOCCOCCOCCCC(=O)c2ccc(-c3ccc4c(c3)[C@H](Nc3ccc(Cl)cc3)C[C@H](C)N4C(C)=O)cc2)cc1
InChIInChI=1S/C57H68ClN5O10S.H2S/c1-5-7-51(62-57(66)53(59-4)40-56-60-23-37-74-56)44-13-20-49(21-14-44)73-36-35-72-34-33-71-32-31-70-30-29-69-28-27-68-26-25-67-24-6-8-55(65)45-11-9-43(10-12-45)46-15-22-54-50(39-46)52(38-41(2)63(54)42(3)64)61-48-18-16-47(58)17-19-48;/h9-23,37,39-41,51-52,61H,5-8,24-36,38H2,1-3H3,(H,62,66);1H2/b53-40-;/t41-,51-,52+;/m0./s1
InChIKeyLCYQOKZBQBYZJF-PRDGQURUSA-N
XLogP10.93
TPSA160.37 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.80
LogP ≤ 510.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane?
The IUPAC name of (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane (CID 159314473) is (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane.
What is the SMILES notation for (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane?
The canonical SMILES for (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane is S.[C-]#[N+]/C(=C\c1nccs1)C(=O)N[C@@H](CCC)c1ccc(OCCOCCOCCOCCOCCOCCOCCCC(=O)c2ccc(-c3ccc4c(c3)[C@H](Nc3ccc(Cl)cc3)C[C@H](C)N4C(C)=O)cc2)cc1.
What is the InChIKey of (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane?
The InChIKey is LCYQOKZBQBYZJF-PRDGQURUSA-N. The full InChI is InChI=1S/C57H68ClN5O10S.H2S/c1-5-7-51(62-57(66)53(59-4)40-56-60-23-37-74-56)44-13-20-49(21-14-44)73-36-35-72-34-33-71-32-31-70-30-29-69-28-27-68-26-25-67-24-6-8-55(65)45-11-9-43(10-12-45)46-15-22-54-50(39-46)52(38-41(2)63(54)42(3)64)61-48-18-16-47(58)17-19-48;/h9-23,37,39-41,51-52,61H,5-8,24-36,38H2,1-3H3,(H,62,66);1H2/b53-40-;/t41-,51-,52+;/m0./s1.
What are the key properties of (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane?
(Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane has a molecular weight of 1084.80 g/mol, XLogP of 10.93, 33 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1S)-1-[4-[2-[2-[2-[2-[2-[2-[4-[4-[(2S,4R)-1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]phenyl]-4-oxobutoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]butyl]-2-isocyano-3-(1,3-thiazol-2-yl)prop-2-enamide;sulfane is sourced from PubChem (CID 159314473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).