(2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C42H63FN8O14 — CID 154975067

About (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 154975067) has the molecular formula C42H63FN8O14 and a molecular weight of 923.01 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 154975067
• Molecular Formula: C42H63FN8O14
• Molecular Weight: 923.01 g/mol
• Exact Mass: 922.44
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: Cc1ccc(CCCC(=O)NCCCC[C@@H](NC(=O)CCc2cn(CCOCCOCCF)nn2)C(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC(=O)O)cc1
• InChI: InChI=1S/C42H63FN8O14/c1-29-11-13-30(14-12-29)7-6-10-35(52)44-20-4-2-8-32(45-36(53)17-15-31-27-51(49-48-31)22-24-65-26-25-64-23-19-43)39(58)50(28-38(56)57)21-5-3-9-33(40(59)60)46-42(63)47-34(41(61)62)16-18-37(54)55/h11-14,27,32-34H,2-10,15-26,28H2,1H3,(H,44,52)(H,45,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H2,46,47,63)/t32-,33+,34+/m1/s1
• InChIKey: IMTLXWWPMYOBNT-WKNISULPSA-N
• XLogP: 1.47
• TPSA: 318.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.01
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 154975067) is (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is Cc1ccc(CCCC(=O)NCCCC[C@@H](NC(=O)CCc2cn(CCOCCOCCF)nn2)C(=O)N(CCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC(=O)O)cc1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is IMTLXWWPMYOBNT-WKNISULPSA-N. The full InChI is InChI=1S/C42H63FN8O14/c1-29-11-13-30(14-12-29)7-6-10-35(52)44-20-4-2-8-32(45-36(53)17-15-31-27-51(49-48-31)22-24-65-26-25-64-23-19-43)39(58)50(28-38(56)57)21-5-3-9-33(40(59)60)46-42(63)47-34(41(61)62)16-18-37(54)55/h11-14,27,32-34H,2-10,15-26,28H2,1H3,(H,44,52)(H,45,53)(H,54,55)(H,56,57)(H,59,60)(H,61,62)(H2,46,47,63)/t32-,33+,34+/m1/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 923.01 g/mol, XLogP of 1.47, 36 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[carboxymethyl-[(2R)-2-[3-[1-[2-[2-(2-fluoroethoxy)ethoxy]ethyl]triazol-4-yl]propanoylamino]-6-[4-(4-methylphenyl)butanoylamino]hexanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 154975067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).