1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea

C40H55N9O6S5 — CID 146611023

IUPAC1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea
SMILESCSc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c(C(C)CCC(C)c2cc(C#N)cc(C(C)C)c2NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c1
InChIInChI=1S/C40H55N9O6S5/c1-21(2)27-14-25(18-41)15-29(33(27)46-37(50)48-59(42,54)31-19-44-35(57-31)39(7,8)52)23(5)12-13-24(6)30-17-26(56-11)16-28(22(3)4)34(30)47-38(51)49-60(43,55)32-20-45-36(58-32)40(9,10)53/h14-17,19-24,52-53H,12-13H2,1-11H3,(H3,42,46,48,50,54)(H3,43,47,49,51,55)
InChIKeyGREGUZGFRQYFGO-UHFFFAOYSA-N
MW918.27 g/mol
LogP9.45
Rot. Bonds14

About 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea

1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea (PubChem CID 146611023) has the molecular formula C40H55N9O6S5 and a molecular weight of 918.27 g/mol. Its IUPAC name is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea.

Molecular Properties

Compound Name1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea
PubChem CID146611023
Molecular FormulaC40H55N9O6S5
Molecular Weight918.27 g/mol
Exact Mass917.29
IUPAC Name1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea
SMILESCSc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c(C(C)CCC(C)c2cc(C#N)cc(C(C)C)c2NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c1
InChIInChI=1S/C40H55N9O6S5/c1-21(2)27-14-25(18-41)15-29(33(27)46-37(50)48-59(42,54)31-19-44-35(57-31)39(7,8)52)23(5)12-13-24(6)30-17-26(56-11)16-28(22(3)4)34(30)47-38(51)49-60(43,55)32-20-45-36(58-32)40(9,10)53/h14-17,19-24,52-53H,12-13H2,1-11H3,(H3,42,46,48,50,54)(H3,43,47,49,51,55)
InChIKeyGREGUZGFRQYFGO-UHFFFAOYSA-N
XLogP9.45
TPSA259.13 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500918.27
LogP ≤ 59.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea?
The IUPAC name of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea (CID 146611023) is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea.
What is the SMILES notation for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea?
The canonical SMILES for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea is CSc1cc(C(C)C)c(NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c(C(C)CCC(C)c2cc(C#N)cc(C(C)C)c2NC(=O)N=S(N)(=O)c2cnc(C(C)(C)O)s2)c1.
What is the InChIKey of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea?
The InChIKey is GREGUZGFRQYFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N9O6S5/c1-21(2)27-14-25(18-41)15-29(33(27)46-37(50)48-59(42,54)31-19-44-35(57-31)39(7,8)52)23(5)12-13-24(6)30-17-26(56-11)16-28(22(3)4)34(30)47-38(51)49-60(43,55)32-20-45-36(58-32)40(9,10)53/h14-17,19-24,52-53H,12-13H2,1-11H3,(H3,42,46,48,50,54)(H3,43,47,49,51,55).
What are the key properties of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea?
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea has a molecular weight of 918.27 g/mol, XLogP of 9.45, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-[5-[2-[[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]carbamoylamino]-5-cyano-3-propan-2-ylphenyl]hexan-2-yl]-4-methylsulfanyl-6-propan-2-ylphenyl]urea is sourced from PubChem (CID 146611023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).