2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid

C30H36N2O11 — CID 59878907

About 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid

2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid (PubChem CID 59878907) has the molecular formula C30H36N2O11 and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid
• PubChem CID: 59878907
• Molecular Formula: C30H36N2O11
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.23
• IUPAC Name: 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid
• SMILES: CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCc1ccc(CC(C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C30H36N2O11/c1-2-3-4-15-31-26(34)23(17-20-9-12-21(13-10-20)43-25(29(39)40)30(41)42)32-24(33)14-11-18-5-7-19(8-6-18)16-22(27(35)36)28(37)38/h5-10,12-13,22-23,25H,2-4,11,14-17H2,1H3,(H,31,34)(H,32,33)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t23-/m0/s1
• InChIKey: WVRXJFLZXPHBTF-QHCPKHFHSA-N
• XLogP: 1.90
• TPSA: 216.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid?

The IUPAC name of 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid (CID 59878907) is 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid.

What is the SMILES notation for 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid?

The canonical SMILES for 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid is CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)CCc1ccc(CC(C(=O)O)C(=O)O)cc1.

What is the InChIKey of 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid?

The InChIKey is WVRXJFLZXPHBTF-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H36N2O11/c1-2-3-4-15-31-26(34)23(17-20-9-12-21(13-10-20)43-25(29(39)40)30(41)42)32-24(33)14-11-18-5-7-19(8-6-18)16-22(27(35)36)28(37)38/h5-10,12-13,22-23,25H,2-4,11,14-17H2,1H3,(H,31,34)(H,32,33)(H,35,36)(H,37,38)(H,39,40)(H,41,42)/t23-/m0/s1.

What are the key properties of 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid?

2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid has a molecular weight of 600.62 g/mol, XLogP of 1.90, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[(2S)-3-[4-(dicarboxymethoxy)phenyl]-1-oxo-1-(pentylamino)propan-2-yl]amino]-3-oxopropyl]phenyl]methyl]propanedioic acid is sourced from PubChem (CID 59878907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).