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

C46H56N6O4S2 — CID 53246191

IUPACN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide
SMILESCCCC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CCCC)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIInChI=1S/C46H56N6O4S2/c1-3-5-9-35(49-41(53)33-21-22-33)45(55)51-25-7-11-37(51)43-47-27-39(57-43)31-17-13-29(14-18-31)30-15-19-32(20-16-30)40-28-48-44(58-40)38-12-8-26-52(38)46(56)36(10-6-4-2)50-42(54)34-23-24-34/h13-20,27-28,33-38H,3-12,21-26H2,1-2H3,(H,49,53)(H,50,54)/t35-,36-,37+,38+/m1/s1
InChIKeyKVDLLESMDCZMMU-RNATXAOGSA-N
MW821.13 g/mol
LogP9.10
Rot. Bonds17

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

N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide (PubChem CID 53246191) 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)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide
PubChem CID53246191
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)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide
SMILESCCCC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CCCC)NC(=O)C5CC5)s4)cc3)cc2)s1
InChIInChI=1S/C46H56N6O4S2/c1-3-5-9-35(49-41(53)33-21-22-33)45(55)51-25-7-11-37(51)43-47-27-39(57-43)31-17-13-29(14-18-31)30-15-19-32(20-16-30)40-28-48-44(58-40)38-12-8-26-52(38)46(56)36(10-6-4-2)50-42(54)34-23-24-34/h13-20,27-28,33-38H,3-12,21-26H2,1-2H3,(H,49,53)(H,50,54)/t35-,36-,37+,38+/m1/s1
InChIKeyKVDLLESMDCZMMU-RNATXAOGSA-N
XLogP9.10
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.13
LogP ≤ 59.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-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)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide (CID 53246191) is N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide is CCCC[C@@H](NC(=O)C1CC1)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](CCCC)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)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide?
The InChIKey is KVDLLESMDCZMMU-RNATXAOGSA-N. The full InChI is InChI=1S/C46H56N6O4S2/c1-3-5-9-35(49-41(53)33-21-22-33)45(55)51-25-7-11-37(51)43-47-27-39(57-43)31-17-13-29(14-18-31)30-15-19-32(20-16-30)40-28-48-44(58-40)38-12-8-26-52(38)46(56)36(10-6-4-2)50-42(54)34-23-24-34/h13-20,27-28,33-38H,3-12,21-26H2,1-2H3,(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)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide?
N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide has a molecular weight of 821.13 g/mol, XLogP of 9.10, 17 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)hexanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxohexan-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 53246191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).