1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide

C42H48N6O4 — CID 118691640

About 1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide

1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 118691640) has the molecular formula C42H48N6O4 and a molecular weight of 700.88 g/mol. Its IUPAC name is 1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 118691640
• Molecular Formula: C42H48N6O4
• Molecular Weight: 700.88 g/mol
• Exact Mass: 700.37
• IUPAC Name: 1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)[C@H](C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(NC(=O)C3CCCN3C(=O)[C@H](c3ccccc3)N(C)C)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C42H48N6O4/c1-45(2)37(31-13-7-5-8-14-31)41(51)47-27-11-17-35(47)39(49)43-33-23-19-29(20-24-33)30-21-25-34(26-22-30)44-40(50)36-18-12-28-48(36)42(52)38(46(3)4)32-15-9-6-10-16-32/h5-10,13-16,19-26,35-38H,11-12,17-18,27-28H2,1-4H3,(H,43,49)(H,44,50)/t35?,36?,37-,38-/m0/s1
• InChIKey: RVOMUUAIZFVEKP-SKYZXBIZSA-N
• XLogP: 5.82
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.88
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide (CID 118691640) is 1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide is CN(C)[C@H](C(=O)N1CCCC1C(=O)Nc1ccc(-c2ccc(NC(=O)C3CCCN3C(=O)[C@H](c3ccccc3)N(C)C)cc2)cc1)c1ccccc1.

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

The InChIKey is RVOMUUAIZFVEKP-SKYZXBIZSA-N. The full InChI is InChI=1S/C42H48N6O4/c1-45(2)37(31-13-7-5-8-14-31)41(51)47-27-11-17-35(47)39(49)43-33-23-19-29(20-24-33)30-21-25-34(26-22-30)44-40(50)36-18-12-28-48(36)42(52)38(46(3)4)32-15-9-6-10-16-32/h5-10,13-16,19-26,35-38H,11-12,17-18,27-28H2,1-4H3,(H,43,49)(H,44,50)/t35?,36?,37-,38-/m0/s1.

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

1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 700.88 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[4-[[1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118691640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).