ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid

C34H39N3O4 — CID 91130310

About ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid

ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid (PubChem CID 91130310) has the molecular formula C34H39N3O4 and a molecular weight of 553.70 g/mol. Its IUPAC name is ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid
• PubChem CID: 91130310
• Molecular Formula: C34H39N3O4
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.29
• IUPAC Name: ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid
• SMILES: CC.COc1cc(C(=O)O)ccc1NC(=O)N1C[C@H](CN[C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)C1
• InChI: InChI=1S/C32H33N3O4.C2H6/c1-21(26-14-8-12-22-11-6-7-13-27(22)26)33-18-25-19-35(20-28(25)23-9-4-3-5-10-23)32(38)34-29-16-15-24(31(36)37)17-30(29)39-2;1-2/h3-17,21,25,28,33H,18-20H2,1-2H3,(H,34,38)(H,36,37);1-2H3/t21-,25+,28-;/m1./s1
• InChIKey: SAYYMTXZSFATDI-KXTGLYNQSA-N
• XLogP: 7.17
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid?

The IUPAC name of ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid (CID 91130310) is ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid?

The canonical SMILES for ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid is CC.COc1cc(C(=O)O)ccc1NC(=O)N1C[C@H](CN[C@H](C)c2cccc3ccccc23)[C@@H](c2ccccc2)C1.

What is the InChIKey of ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid?

The InChIKey is SAYYMTXZSFATDI-KXTGLYNQSA-N. The full InChI is InChI=1S/C32H33N3O4.C2H6/c1-21(26-14-8-12-22-11-6-7-13-27(22)26)33-18-25-19-35(20-28(25)23-9-4-3-5-10-23)32(38)34-29-16-15-24(31(36)37)17-30(29)39-2;1-2/h3-17,21,25,28,33H,18-20H2,1-2H3,(H,34,38)(H,36,37);1-2H3/t21-,25+,28-;/m1./s1.

What are the key properties of ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid?

ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid has a molecular weight of 553.70 g/mol, XLogP of 7.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-methoxy-4-[[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 91130310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).