(2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

About (2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 91367031) has the molecular formula C42H44N4O8 and a molecular weight of 732.83 g/mol. Its IUPAC name is (2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID	91367031
Molecular Formula	C42H44N4O8
Molecular Weight	732.83 g/mol
Exact Mass	732.32
IUPAC Name	(2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILES	COc1cccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C=Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccc(OC)c4OC)cc3)cc2)c1OC
InChI	InChI=1S/C42H44N4O8/c1-51-35-13-5-9-31(37(35)53-3)41(49)45-25-7-11-33(45)39(47)43-29-21-17-27(18-22-29)15-16-28-19-23-30(24-20-28)44-40(48)34-12-8-26-46(34)42(50)32-10-6-14-36(52-2)38(32)54-4/h5-6,9-10,13-24,33-34H,7-8,11-12,25-26H2,1-4H3,(H,43,47)(H,44,48)/t33-,34-/m0/s1
InChIKey	VKKLIOZYGPFUNN-HEVIKAOCSA-N
XLogP	6.38
TPSA	135.74 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 91367031) is (2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is COc1cccc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(C=Cc3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cccc(OC)c4OC)cc3)cc2)c1OC.

What is the InChIKey of (2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is VKKLIOZYGPFUNN-HEVIKAOCSA-N. The full InChI is InChI=1S/C42H44N4O8/c1-51-35-13-5-9-31(37(35)53-3)41(49)45-25-7-11-33(45)39(47)43-29-21-17-27(18-22-29)15-16-28-19-23-30(24-20-28)44-40(48)34-12-8-26-46(34)42(50)32-10-6-14-36(52-2)38(32)54-4/h5-6,9-10,13-24,33-34H,7-8,11-12,25-26H2,1-4H3,(H,43,47)(H,44,48)/t33-,34-/m0/s1.

What are the key properties of (2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 732.83 g/mol, XLogP of 6.38, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2,3-dimethoxybenzoyl)-N-[4-[2-[4-[[(2S)-1-(2,3-dimethoxybenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91367031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).