5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide

C26H30N2O4S2 — CID 42554782

IUPAC5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccc(C#CC(C)(C)O)s2)s1
InChIInChI=1S/C26H30N2O4S2/c1-25(2,31)15-13-17-9-11-21(33-17)23(29)27-19-7-5-6-8-20(19)28-24(30)22-12-10-18(34-22)14-16-26(3,4)32/h9-12,19-20,31-32H,5-8H2,1-4H3,(H,27,29)(H,28,30)/t19-,20+
InChIKeyYSISRYIFTPOHKR-BGYRXZFFSA-N
MW498.67 g/mol
LogP3.53
Rot. Bonds4

About 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide

5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide (PubChem CID 42554782) has the molecular formula C26H30N2O4S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide
PubChem CID42554782
Molecular FormulaC26H30N2O4S2
Molecular Weight498.67 g/mol
Exact Mass498.16
IUPAC Name5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccc(C#CC(C)(C)O)s2)s1
InChIInChI=1S/C26H30N2O4S2/c1-25(2,31)15-13-17-9-11-21(33-17)23(29)27-19-7-5-6-8-20(19)28-24(30)22-12-10-18(34-22)14-16-26(3,4)32/h9-12,19-20,31-32H,5-8H2,1-4H3,(H,27,29)(H,28,30)/t19-,20+
InChIKeyYSISRYIFTPOHKR-BGYRXZFFSA-N
XLogP3.53
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide?
The IUPAC name of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide (CID 42554782) is 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide is CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccc(C#CC(C)(C)O)s2)s1.
What is the InChIKey of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide?
The InChIKey is YSISRYIFTPOHKR-BGYRXZFFSA-N. The full InChI is InChI=1S/C26H30N2O4S2/c1-25(2,31)15-13-17-9-11-21(33-17)23(29)27-19-7-5-6-8-20(19)28-24(30)22-12-10-18(34-22)14-16-26(3,4)32/h9-12,19-20,31-32H,5-8H2,1-4H3,(H,27,29)(H,28,30)/t19-,20+.
What are the key properties of 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide?
5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-3-methylbut-1-ynyl)-N-[(1S,2R)-2-[[5-(3-hydroxy-3-methylbut-1-ynyl)thiophene-2-carbonyl]amino]cyclohexyl]thiophene-2-carboxamide is sourced from PubChem (CID 42554782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).