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

C40H44N6O4S2 — CID 53246068

IUPACN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide
SMILESC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIInChI=1S/C40H44N6O4S2/c1-23(43-35(47)29-15-16-29)39(49)45-19-3-5-31(45)37-41-21-33(51-37)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-22-42-38(52-34)32-6-4-20-46(32)40(50)24(2)44-36(48)30-17-18-30/h7-14,21-24,29-32H,3-6,15-20H2,1-2H3,(H,43,47)(H,44,48)/t23-,24-,31+,32+/m1/s1
InChIKeyDFWGZRQPMXCTRU-DDADIKCBSA-N
MW736.96 g/mol
LogP6.76
Rot. Bonds11

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

N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide (PubChem CID 53246068) has the molecular formula C40H44N6O4S2 and a molecular weight of 736.96 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide
PubChem CID53246068
Molecular FormulaC40H44N6O4S2
Molecular Weight736.96 g/mol
Exact Mass736.29
IUPAC NameN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide
SMILESC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIInChI=1S/C40H44N6O4S2/c1-23(43-35(47)29-15-16-29)39(49)45-19-3-5-31(45)37-41-21-33(51-37)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-22-42-38(52-34)32-6-4-20-46(32)40(50)24(2)44-36(48)30-17-18-30/h7-14,21-24,29-32H,3-6,15-20H2,1-2H3,(H,43,47)(H,44,48)/t23-,24-,31+,32+/m1/s1
InChIKeyDFWGZRQPMXCTRU-DDADIKCBSA-N
XLogP6.76
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.96
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-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)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide (CID 53246068) is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide is C[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](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)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide?
The InChIKey is DFWGZRQPMXCTRU-DDADIKCBSA-N. The full InChI is InChI=1S/C40H44N6O4S2/c1-23(43-35(47)29-15-16-29)39(49)45-19-3-5-31(45)37-41-21-33(51-37)27-11-7-25(8-12-27)26-9-13-28(14-10-26)34-22-42-38(52-34)32-6-4-20-46(32)40(50)24(2)44-36(48)30-17-18-30/h7-14,21-24,29-32H,3-6,15-20H2,1-2H3,(H,43,47)(H,44,48)/t23-,24-,31+,32+/m1/s1.
What are the key properties of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide?
N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide has a molecular weight of 736.96 g/mol, XLogP of 6.76, 11 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)propanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 53246068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).