(2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid

C37H39N3O7 — CID 11765246

About (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid

(2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid (PubChem CID 11765246) has the molecular formula C37H39N3O7 and a molecular weight of 637.73 g/mol. Its IUPAC name is (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid
• PubChem CID: 11765246
• Molecular Formula: C37H39N3O7
• Molecular Weight: 637.73 g/mol
• Exact Mass: 637.28
• IUPAC Name: (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid
• SMILES: COc1cc([C@H](O)[C@@H](/N=C(\c2ccccc2)c2ccccc2NC(=O)[C@@H]2CCCN2Cc2ccccc2)C(=O)O)cc(OC)c1OC
• InChI: InChI=1S/C37H39N3O7/c1-45-30-21-26(22-31(46-2)35(30)47-3)34(41)33(37(43)44)39-32(25-15-8-5-9-16-25)27-17-10-11-18-28(27)38-36(42)29-19-12-20-40(29)23-24-13-6-4-7-14-24/h4-11,13-18,21-22,29,33-34,41H,12,19-20,23H2,1-3H3,(H,38,42)(H,43,44)/b39-32+/t29-,33+,34-/m0/s1
• InChIKey: MGZZYGQXZGYBSZ-GZRMUKOZSA-N
• XLogP: 5.34
• TPSA: 129.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid?

The IUPAC name of (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid (CID 11765246) is (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid.

What is the SMILES notation for (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid?

The canonical SMILES for (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid is COc1cc([C@H](O)[C@@H](/N=C(\c2ccccc2)c2ccccc2NC(=O)[C@@H]2CCCN2Cc2ccccc2)C(=O)O)cc(OC)c1OC.

What is the InChIKey of (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid?

The InChIKey is MGZZYGQXZGYBSZ-GZRMUKOZSA-N. The full InChI is InChI=1S/C37H39N3O7/c1-45-30-21-26(22-31(46-2)35(30)47-3)34(41)33(37(43)44)39-32(25-15-8-5-9-16-25)27-17-10-11-18-28(27)38-36(42)29-19-12-20-40(29)23-24-13-6-4-7-14-24/h4-11,13-18,21-22,29,33-34,41H,12,19-20,23H2,1-3H3,(H,38,42)(H,43,44)/b39-32+/t29-,33+,34-/m0/s1.

What are the key properties of (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid?

(2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid has a molecular weight of 637.73 g/mol, XLogP of 5.34, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-hydroxy-3-(3,4,5-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 11765246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).