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

C46H56N6O4S2 — CID 53246309

IUPACN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide
SMILESCC(C)C[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CC(C)C)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIInChI=1S/C46H56N6O4S2/c1-27(2)23-35(49-41(53)33-17-18-33)45(55)51-21-5-7-37(51)43-47-25-39(57-43)31-13-9-29(10-14-31)30-11-15-32(16-12-30)40-26-48-44(58-40)38-8-6-22-52(38)46(56)36(24-28(3)4)50-42(54)34-19-20-34/h9-16,25-28,33-38H,5-8,17-24H2,1-4H3,(H,49,53)(H,50,54)/t35-,36-,37+,38+/m1/s1
InChIKeyFYGNOLZHAFTYEY-RNATXAOGSA-N
MW821.13 g/mol
LogP8.81
Rot. Bonds15

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

N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide (PubChem CID 53246309) has the molecular formula C46H56N6O4S2 and a molecular weight of 821.13 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide
PubChem CID53246309
Molecular FormulaC46H56N6O4S2
Molecular Weight821.13 g/mol
Exact Mass820.38
IUPAC NameN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide
SMILESCC(C)C[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CC(C)C)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIInChI=1S/C46H56N6O4S2/c1-27(2)23-35(49-41(53)33-17-18-33)45(55)51-21-5-7-37(51)43-47-25-39(57-43)31-13-9-29(10-14-31)30-11-15-32(16-12-30)40-26-48-44(58-40)38-8-6-22-52(38)46(56)36(24-28(3)4)50-42(54)34-19-20-34/h9-16,25-28,33-38H,5-8,17-24H2,1-4H3,(H,49,53)(H,50,54)/t35-,36-,37+,38+/m1/s1
InChIKeyFYGNOLZHAFTYEY-RNATXAOGSA-N
XLogP8.81
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.13
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide (CID 53246309) is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide is CC(C)C[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CC(C)C)NC(=O)C5CC5)s4)cc3)cc2)s1.
What is the InChIKey of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide?
The InChIKey is FYGNOLZHAFTYEY-RNATXAOGSA-N. The full InChI is InChI=1S/C46H56N6O4S2/c1-27(2)23-35(49-41(53)33-17-18-33)45(55)51-21-5-7-37(51)43-47-25-39(57-43)31-13-9-29(10-14-31)30-11-15-32(16-12-30)40-26-48-44(58-40)38-8-6-22-52(38)46(56)36(24-28(3)4)50-42(54)34-19-20-34/h9-16,25-28,33-38H,5-8,17-24H2,1-4H3,(H,49,53)(H,50,54)/t35-,36-,37+,38+/m1/s1.
What are the key properties of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide?
N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide has a molecular weight of 821.13 g/mol, XLogP of 8.81, 15 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)-4-methylpentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 53246309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).