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

C44H52N6O4S2 — CID 53246192

IUPACN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCC(C)[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)C(C)C)s4)cc3)cc2)s1
InChIInChI=1S/C44H52N6O4S2/c1-25(2)37(47-39(51)31-17-18-31)43(53)49-21-5-7-33(49)41-45-23-35(55-41)29-13-9-27(10-14-29)28-11-15-30(16-12-28)36-24-46-42(56-36)34-8-6-22-50(34)44(54)38(26(3)4)48-40(52)32-19-20-32/h9-16,23-26,31-34,37-38H,5-8,17-22H2,1-4H3,(H,47,51)(H,48,52)/t33-,34-,37+,38+/m0/s1
InChIKeyOCEYKKKWZIWLKP-QXOULVPSSA-N
MW793.07 g/mol
LogP8.03
Rot. Bonds13

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

N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide (PubChem CID 53246192) has the molecular formula C44H52N6O4S2 and a molecular weight of 793.07 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide
PubChem CID53246192
Molecular FormulaC44H52N6O4S2
Molecular Weight793.07 g/mol
Exact Mass792.35
IUPAC NameN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide
SMILESCC(C)[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)C(C)C)s4)cc3)cc2)s1
InChIInChI=1S/C44H52N6O4S2/c1-25(2)37(47-39(51)31-17-18-31)43(53)49-21-5-7-33(49)41-45-23-35(55-41)29-13-9-27(10-14-29)28-11-15-30(16-12-28)36-24-46-42(56-36)34-8-6-22-50(34)44(54)38(26(3)4)48-40(52)32-19-20-32/h9-16,23-26,31-34,37-38H,5-8,17-22H2,1-4H3,(H,47,51)(H,48,52)/t33-,34-,37+,38+/m0/s1
InChIKeyOCEYKKKWZIWLKP-QXOULVPSSA-N
XLogP8.03
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.07
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide (CID 53246192) is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide is CC(C)[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)C5CC5)C(C)C)s4)cc3)cc2)s1.
What is the InChIKey of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide?
The InChIKey is OCEYKKKWZIWLKP-QXOULVPSSA-N. The full InChI is InChI=1S/C44H52N6O4S2/c1-25(2)37(47-39(51)31-17-18-31)43(53)49-21-5-7-33(49)41-45-23-35(55-41)29-13-9-27(10-14-29)28-11-15-30(16-12-28)36-24-46-42(56-36)34-8-6-22-50(34)44(54)38(26(3)4)48-40(52)32-19-20-32/h9-16,23-26,31-34,37-38H,5-8,17-22H2,1-4H3,(H,47,51)(H,48,52)/t33-,34-,37+,38+/m0/s1.
What are the key properties of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide?
N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide has a molecular weight of 793.07 g/mol, XLogP of 8.03, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 53246192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).