2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate

C37H43N3O6S — CID 149251397

About 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate

2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 149251397) has the molecular formula C37H43N3O6S and a molecular weight of 657.83 g/mol. Its IUPAC name is 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

• Compound Name: 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate
• PubChem CID: 149251397
• Molecular Formula: C37H43N3O6S
• Molecular Weight: 657.83 g/mol
• Exact Mass: 657.29
• IUPAC Name: 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC2(C(=O)[C@@H]3CCCN3)C=CC(O)=CC2)C(=O)OCCN(Cc2ccccc2)Cc2ccccc2)cc1
• InChI: InChI=1S/C37H43N3O6S/c1-28-14-16-32(17-15-28)47(44,45)39-34(25-37(20-18-31(41)19-21-37)35(42)33-13-8-22-38-33)36(43)46-24-23-40(26-29-9-4-2-5-10-29)27-30-11-6-3-7-12-30/h2-7,9-12,14-20,33-34,38-39,41H,8,13,21-27H2,1H3/t33-,34-,37?/m0/s1
• InChIKey: LUOSLIJATIECPN-JWTXWEFBSA-N
• XLogP: 4.99
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.83
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate?

The IUPAC name of 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate (CID 149251397) is 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate.

What is the SMILES notation for 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate?

The canonical SMILES for 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate is Cc1ccc(S(=O)(=O)N[C@@H](CC2(C(=O)[C@@H]3CCCN3)C=CC(O)=CC2)C(=O)OCCN(Cc2ccccc2)Cc2ccccc2)cc1.

What is the InChIKey of 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate?

The InChIKey is LUOSLIJATIECPN-JWTXWEFBSA-N. The full InChI is InChI=1S/C37H43N3O6S/c1-28-14-16-32(17-15-28)47(44,45)39-34(25-37(20-18-31(41)19-21-37)35(42)33-13-8-22-38-33)36(43)46-24-23-40(26-29-9-4-2-5-10-29)27-30-11-6-3-7-12-30/h2-7,9-12,14-20,33-34,38-39,41H,8,13,21-27H2,1H3/t33-,34-,37?/m0/s1.

What are the key properties of 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate?

2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 657.83 g/mol, XLogP of 4.99, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dibenzylamino)ethyl (2S)-3-[4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]cyclohexa-2,4-dien-1-yl]-2-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 149251397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).