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

C42H51N5O3S2 — CID 138481622

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

N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide (PubChem CID 138481622) has the molecular formula C42H51N5O3S2 and a molecular weight of 738.04 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide
• PubChem CID: 138481622
• Molecular Formula: C42H51N5O3S2
• Molecular Weight: 738.04 g/mol
• Exact Mass: 737.34
• IUPAC Name: N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide
• SMILES: CC(C)(C)CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)C(C)(C)C)s4)cc3)cc2)s1
• InChI: InChI=1S/C42H51N5O3S2/c1-41(2,3)23-35(48)46-21-7-9-31(46)38-43-24-33(51-38)28-15-11-26(12-16-28)27-13-17-29(18-14-27)34-25-44-39(52-34)32-10-8-22-47(32)40(50)36(42(4,5)6)45-37(49)30-19-20-30/h11-18,24-25,30-32,36H,7-10,19-23H2,1-6H3,(H,45,49)/t31-,32-,36-/m0/s1
• InChIKey: NNIIOULHHHXTTR-QOVAEWSBSA-N
• XLogP: 9.30
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.04
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide (CID 138481622) is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide is CC(C)(C)CC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)C(C)(C)C)s4)cc3)cc2)s1.

What is the InChIKey of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide?

The InChIKey is NNIIOULHHHXTTR-QOVAEWSBSA-N. The full InChI is InChI=1S/C42H51N5O3S2/c1-41(2,3)23-35(48)46-21-7-9-31(46)38-43-24-33(51-38)28-15-11-26(12-16-28)27-13-17-29(18-14-27)34-25-44-39(52-34)32-10-8-22-47(32)40(50)36(42(4,5)6)45-37(49)30-19-20-30/h11-18,24-25,30-32,36H,7-10,19-23H2,1-6H3,(H,45,49)/t31-,32-,36-/m0/s1.

What are the key properties of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide?

N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide has a molecular weight of 738.04 g/mol, XLogP of 9.30, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3,3-dimethylbutanoyl)pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138481622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).