(2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid

C33H46FN7O13 — CID 71275707

About (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 71275707) has the molecular formula C33H46FN7O13 and a molecular weight of 767.76 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 71275707
• Molecular Formula: C33H46FN7O13
• Molecular Weight: 767.76 g/mol
• Exact Mass: 767.31
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H]1O[C@@H](CNC(=O)CCc2ccc(-n3cc(CCCF)nn3)cc2)[C@H](O)[C@@H](O)[C@H]1O)C(=O)O)C(=O)O
• InChI: InChI=1S/C33H46FN7O13/c34-14-3-4-19-17-41(40-39-19)20-9-6-18(7-10-20)8-12-24(42)36-16-23-26(45)27(46)28(47)29(54-23)30(48)35-15-2-1-5-21(31(49)50)37-33(53)38-22(32(51)52)11-13-25(43)44/h6-7,9-10,17,21-23,26-29,45-47H,1-5,8,11-16H2,(H,35,48)(H,36,42)(H,43,44)(H,49,50)(H,51,52)(H2,37,38,53)/t21-,22-,23-,26-,27+,28+,29-/m0/s1
• InChIKey: LVFLHGLAGRSSAK-WYPDFUOTSA-N
• XLogP: -1.57
• TPSA: 311.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	767.76
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	10
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-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 71275707) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H]1O[C@@H](CNC(=O)CCc2ccc(-n3cc(CCCF)nn3)cc2)[C@H](O)[C@@H](O)[C@H]1O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is LVFLHGLAGRSSAK-WYPDFUOTSA-N. The full InChI is InChI=1S/C33H46FN7O13/c34-14-3-4-19-17-41(40-39-19)20-9-6-18(7-10-20)8-12-24(42)36-16-23-26(45)27(46)28(47)29(54-23)30(48)35-15-2-1-5-21(31(49)50)37-33(53)38-22(32(51)52)11-13-25(43)44/h6-7,9-10,17,21-23,26-29,45-47H,1-5,8,11-16H2,(H,35,48)(H,36,42)(H,43,44)(H,49,50)(H,51,52)(H2,37,38,53)/t21-,22-,23-,26-,27+,28+,29-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 767.76 g/mol, XLogP of -1.57, 22 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S,3R,4R,5R,6S)-6-[[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]methyl]-3,4,5-trihydroxyoxane-2-carbonyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71275707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).