N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide

C58H66N8O4S2 — CID 88934804

IUPACN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C58H66N8O4S2/c67-51(29-37-63-31-9-3-10-32-63)61-53(45-15-5-1-6-16-45)57(69)65-35-13-19-47(65)55-59-39-49(71-55)43-25-21-41(22-26-43)42-23-27-44(28-24-42)50-40-60-56(72-50)48-20-14-36-66(48)58(70)54(46-17-7-2-8-18-46)62-52(68)30-38-64-33-11-4-12-34-64/h1-2,5-8,15-18,21-28,39-40,47-48,53-54H,3-4,9-14,19-20,29-38H2,(H,61,67)(H,62,68)/t47-,48-,53+,54+/m0/s1
InChIKeyAVNSHJVNXHOKAJ-MBYRBPTLSA-N
MW1003.35 g/mol
LogP10.39
Rot. Bonds17

About N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide

N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide (PubChem CID 88934804) has the molecular formula C58H66N8O4S2 and a molecular weight of 1003.35 g/mol. Its IUPAC name is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide
PubChem CID88934804
Molecular FormulaC58H66N8O4S2
Molecular Weight1003.35 g/mol
Exact Mass1002.46
IUPAC NameN-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIInChI=1S/C58H66N8O4S2/c67-51(29-37-63-31-9-3-10-32-63)61-53(45-15-5-1-6-16-45)57(69)65-35-13-19-47(65)55-59-39-49(71-55)43-25-21-41(22-26-43)42-23-27-44(28-24-42)50-40-60-56(72-50)48-20-14-36-66(48)58(70)54(46-17-7-2-8-18-46)62-52(68)30-38-64-33-11-4-12-34-64/h1-2,5-8,15-18,21-28,39-40,47-48,53-54H,3-4,9-14,19-20,29-38H2,(H,61,67)(H,62,68)/t47-,48-,53+,54+/m0/s1
InChIKeyAVNSHJVNXHOKAJ-MBYRBPTLSA-N
XLogP10.39
TPSA131.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.35
LogP ≤ 510.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide (CID 88934804) is N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN5CCCCC5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1.
What is the InChIKey of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide?
The InChIKey is AVNSHJVNXHOKAJ-MBYRBPTLSA-N. The full InChI is InChI=1S/C58H66N8O4S2/c67-51(29-37-63-31-9-3-10-32-63)61-53(45-15-5-1-6-16-45)57(69)65-35-13-19-47(65)55-59-39-49(71-55)43-25-21-41(22-26-43)42-23-27-44(28-24-42)50-40-60-56(72-50)48-20-14-36-66(48)58(70)54(46-17-7-2-8-18-46)62-52(68)30-38-64-33-11-4-12-34-64/h1-2,5-8,15-18,21-28,39-40,47-48,53-54H,3-4,9-14,19-20,29-38H2,(H,61,67)(H,62,68)/t47-,48-,53+,54+/m0/s1.
What are the key properties of N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide?
N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide has a molecular weight of 1003.35 g/mol, XLogP of 10.39, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]ethyl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 88934804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).