N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide

C42H53N5O3S2 — CID 123592446

IUPACN-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)CC(C)(C)C)s4)cc3)cc2)s1)C(=O)C(NC(=O)C1CC1)C(C)(C)C
InChIInChI=1S/C42H53N5O3S2/c1-8-21-46(40(50)37(42(5,6)7)45-38(49)31-19-20-31)26-35-43-24-33(51-35)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-25-44-39(52-34)32-10-9-22-47(32)36(48)23-41(2,3)4/h11-18,24-25,31-32,37H,8-10,19-23,26H2,1-7H3,(H,45,49)
InChIKeyNTHAONPIADEDOQ-UHFFFAOYSA-N
MW740.05 g/mol
LogP9.38
Rot. Bonds12

About N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide

N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide (PubChem CID 123592446) has the molecular formula C42H53N5O3S2 and a molecular weight of 740.05 g/mol. Its IUPAC name is N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide
PubChem CID123592446
Molecular FormulaC42H53N5O3S2
Molecular Weight740.05 g/mol
Exact Mass739.36
IUPAC NameN-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)CC(C)(C)C)s4)cc3)cc2)s1)C(=O)C(NC(=O)C1CC1)C(C)(C)C
InChIInChI=1S/C42H53N5O3S2/c1-8-21-46(40(50)37(42(5,6)7)45-38(49)31-19-20-31)26-35-43-24-33(51-35)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-25-44-39(52-34)32-10-9-22-47(32)36(48)23-41(2,3)4/h11-18,24-25,31-32,37H,8-10,19-23,26H2,1-7H3,(H,45,49)
InChIKeyNTHAONPIADEDOQ-UHFFFAOYSA-N
XLogP9.38
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.05
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide (CID 123592446) is N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide is CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)CC(C)(C)C)s4)cc3)cc2)s1)C(=O)C(NC(=O)C1CC1)C(C)(C)C.
What is the InChIKey of N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide?
The InChIKey is NTHAONPIADEDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N5O3S2/c1-8-21-46(40(50)37(42(5,6)7)45-38(49)31-19-20-31)26-35-43-24-33(51-35)29-15-11-27(12-16-29)28-13-17-30(18-14-28)34-25-44-39(52-34)32-10-9-22-47(32)36(48)23-41(2,3)4/h11-18,24-25,31-32,37H,8-10,19-23,26H2,1-7H3,(H,45,49).
What are the key properties of N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide?
N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide has a molecular weight of 740.05 g/mol, XLogP of 9.38, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-[4-[4-[2-[1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 123592446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).