(2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid

C26H30N2O10 — CID 154619068

About (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid

(2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid (PubChem CID 154619068) has the molecular formula C26H30N2O10 and a molecular weight of 530.53 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid
• PubChem CID: 154619068
• Molecular Formula: C26H30N2O10
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.19
• IUPAC Name: (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid
• SMILES: COc1ccc(-c2ccc(C(=O)NCCCC[C@@H](OC=O)OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1
• InChI: InChI=1S/C26H30N2O10/c1-36-20-11-9-18(10-12-20)17-5-7-19(8-6-17)24(32)27-15-3-2-4-23(37-16-29)38-26(35)28-21(25(33)34)13-14-22(30)31/h5-12,16,21,23H,2-4,13-15H2,1H3,(H,27,32)(H,28,35)(H,30,31)(H,33,34)/t21-,23-/m0/s1
• InChIKey: JMHMRHLWENQMEW-GMAHTHKFSA-N
• XLogP: 2.81
• TPSA: 177.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid (CID 154619068) is (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid is COc1ccc(-c2ccc(C(=O)NCCCC[C@@H](OC=O)OC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid?

The InChIKey is JMHMRHLWENQMEW-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H30N2O10/c1-36-20-11-9-18(10-12-20)17-5-7-19(8-6-17)24(32)27-15-3-2-4-23(37-16-29)38-26(35)28-21(25(33)34)13-14-22(30)31/h5-12,16,21,23H,2-4,13-15H2,1H3,(H,27,32)(H,28,35)(H,30,31)(H,33,34)/t21-,23-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid has a molecular weight of 530.53 g/mol, XLogP of 2.81, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-formyloxy-5-[[4-(4-methoxyphenyl)benzoyl]amino]pentoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 154619068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).