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

C44H52N6O4S2 — CID 53246190

IUPACN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide
SMILESCCC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CCC)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIInChI=1S/C44H52N6O4S2/c1-3-7-33(47-39(51)31-19-20-31)43(53)49-23-5-9-35(49)41-45-25-37(55-41)29-15-11-27(12-16-29)28-13-17-30(18-14-28)38-26-46-42(56-38)36-10-6-24-50(36)44(54)34(8-4-2)48-40(52)32-21-22-32/h11-18,25-26,31-36H,3-10,19-24H2,1-2H3,(H,47,51)(H,48,52)/t33-,34-,35+,36+/m1/s1
InChIKeyNDKLTOGPPLZYPM-NWJWHWDBSA-N
MW793.07 g/mol
LogP8.32
Rot. Bonds15

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

N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide (PubChem CID 53246190) 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)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide
PubChem CID53246190
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)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide
SMILESCCC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CCC)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIInChI=1S/C44H52N6O4S2/c1-3-7-33(47-39(51)31-19-20-31)43(53)49-23-5-9-35(49)41-45-25-37(55-41)29-15-11-27(12-16-29)28-13-17-30(18-14-28)38-26-46-42(56-38)36-10-6-24-50(36)44(54)34(8-4-2)48-40(52)32-21-22-32/h11-18,25-26,31-36H,3-10,19-24H2,1-2H3,(H,47,51)(H,48,52)/t33-,34-,35+,36+/m1/s1
InChIKeyNDKLTOGPPLZYPM-NWJWHWDBSA-N
XLogP8.32
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.07
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-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)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide (CID 53246190) is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-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)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide is CCC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CCC)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)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide?
The InChIKey is NDKLTOGPPLZYPM-NWJWHWDBSA-N. The full InChI is InChI=1S/C44H52N6O4S2/c1-3-7-33(47-39(51)31-19-20-31)43(53)49-23-5-9-35(49)41-45-25-37(55-41)29-15-11-27(12-16-29)28-13-17-30(18-14-28)38-26-46-42(56-38)36-10-6-24-50(36)44(54)34(8-4-2)48-40(52)32-21-22-32/h11-18,25-26,31-36H,3-10,19-24H2,1-2H3,(H,47,51)(H,48,52)/t33-,34-,35+,36+/m1/s1.
What are the key properties of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide?
N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide has a molecular weight of 793.07 g/mol, XLogP of 8.32, 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)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 53246190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).