N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide

C60H75N7O4S2 — CID 123238006

About N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide

N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide (PubChem CID 123238006) has the molecular formula C60H75N7O4S2 and a molecular weight of 1022.44 g/mol. Its IUPAC name is N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide.

Molecular Properties

• Compound Name: N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide
• PubChem CID: 123238006
• Molecular Formula: C60H75N7O4S2
• Molecular Weight: 1022.44 g/mol
• Exact Mass: 1021.53
• IUPAC Name: N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide
• SMILES: C=C(CN(CCC)C(=O)C(NC(=O)CCN1CCCCC1)c1ccccc1)SC(=CC)c1ccc(-c2ccc(-c3cnc(CN(CCC)C(=O)C(NC(=O)CCN4CCCCC4)c4ccccc4)s3)cc2)cc1
• InChI: InChI=1S/C60H75N7O4S2/c1-5-34-66(59(70)57(50-20-12-8-13-21-50)62-54(68)32-40-64-36-16-10-17-37-64)43-45(4)72-52(7-3)48-28-24-46(25-29-48)47-26-30-49(31-27-47)53-42-61-56(73-53)44-67(35-6-2)60(71)58(51-22-14-9-15-23-51)63-55(69)33-41-65-38-18-11-19-39-65/h7-9,12-15,20-31,42,57-58H,4-6,10-11,16-19,32-41,43-44H2,1-3H3,(H,62,68)(H,63,69)
• InChIKey: UPUYAPNGAOUEGF-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 118.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.44
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide?

The IUPAC name of N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide (CID 123238006) is N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide.

What is the SMILES notation for N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide?

The canonical SMILES for N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide is C=C(CN(CCC)C(=O)C(NC(=O)CCN1CCCCC1)c1ccccc1)SC(=CC)c1ccc(-c2ccc(-c3cnc(CN(CCC)C(=O)C(NC(=O)CCN4CCCCC4)c4ccccc4)s3)cc2)cc1.

What is the InChIKey of N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide?

The InChIKey is UPUYAPNGAOUEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75N7O4S2/c1-5-34-66(59(70)57(50-20-12-8-13-21-50)62-54(68)32-40-64-36-16-10-17-37-64)43-45(4)72-52(7-3)48-28-24-46(25-29-48)47-26-30-49(31-27-47)53-42-61-56(73-53)44-67(35-6-2)60(71)58(51-22-14-9-15-23-51)63-55(69)33-41-65-38-18-11-19-39-65/h7-9,12-15,20-31,42,57-58H,4-6,10-11,16-19,32-41,43-44H2,1-3H3,(H,62,68)(H,63,69).

What are the key properties of N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide?

N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide has a molecular weight of 1022.44 g/mol, XLogP of 11.53, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-oxo-1-phenyl-2-[[5-[4-[4-[1-[3-[[2-phenyl-2-(3-piperidin-1-ylpropanoylamino)acetyl]-propylamino]prop-1-en-2-ylsulfanyl]prop-1-enyl]phenyl]phenyl]-1,3-thiazol-2-yl]methyl-propylamino]ethyl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 123238006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).