(2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

About (2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 90799721) has the molecular formula C48H54N6O4 and a molecular weight of 779.00 g/mol. Its IUPAC name is (2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID	90799721
Molecular Formula	C48H54N6O4
Molecular Weight	779.00 g/mol
Exact Mass	778.42
IUPAC Name	(2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILES	O=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3N3CCCCC3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ccccc1N1CCCCC1
InChI	InChI=1S/C48H54N6O4/c55-45(43-17-11-33-53(43)47(57)39-13-3-5-15-41(39)51-29-7-1-8-30-51)49-37-25-21-35(22-26-37)19-20-36-23-27-38(28-24-36)50-46(56)44-18-12-34-54(44)48(58)40-14-4-6-16-42(40)52-31-9-2-10-32-52/h3-6,13-16,19-28,43-44H,1-2,7-12,17-18,29-34H2,(H,49,55)(H,50,56)/t43-,44-/m0/s1
InChIKey	OCZTVXHEZCRFAU-CXNSMIOJSA-N
XLogP	8.32
TPSA	105.30 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	58
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 90799721) is (2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3N3CCCCC3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ccccc1N1CCCCC1.

What is the InChIKey of (2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is OCZTVXHEZCRFAU-CXNSMIOJSA-N. The full InChI is InChI=1S/C48H54N6O4/c55-45(43-17-11-33-53(43)47(57)39-13-3-5-15-41(39)51-29-7-1-8-30-51)49-37-25-21-35(22-26-37)19-20-36-23-27-38(28-24-36)50-46(56)44-18-12-34-54(44)48(58)40-14-4-6-16-42(40)52-31-9-2-10-32-52/h3-6,13-16,19-28,43-44H,1-2,7-12,17-18,29-34H2,(H,49,55)(H,50,56)/t43-,44-/m0/s1.

What are the key properties of (2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 779.00 g/mol, XLogP of 8.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-piperidin-1-ylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-piperidin-1-ylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90799721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).