(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid

C28H29FN6O10 — CID 71275726

About (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (PubChem CID 71275726) has the molecular formula C28H29FN6O10 and a molecular weight of 628.57 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
• PubChem CID: 71275726
• Molecular Formula: C28H29FN6O10
• Molecular Weight: 628.57 g/mol
• Exact Mass: 628.19
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(C(=O)O)cc(-n3cc(CCCF)nn3)c2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C28H29FN6O10/c29-9-1-2-19-14-35(34-33-19)20-12-16(11-17(13-20)25(39)40)24(38)30-18-5-3-15(4-6-18)10-22(27(43)44)32-28(45)31-21(26(41)42)7-8-23(36)37/h3-6,11-14,21-22H,1-2,7-10H2,(H,30,38)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,31,32,45)/t21-,22-/m0/s1
• InChIKey: FSLUBFSMTPEHRI-VXKWHMMOSA-N
• XLogP: 1.73
• TPSA: 250.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.57
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid (CID 71275726) is (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](Cc1ccc(NC(=O)c2cc(C(=O)O)cc(-n3cc(CCCF)nn3)c2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?

The InChIKey is FSLUBFSMTPEHRI-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H29FN6O10/c29-9-1-2-19-14-35(34-33-19)20-12-16(11-17(13-20)25(39)40)24(38)30-18-5-3-15(4-6-18)10-22(27(43)44)32-28(45)31-21(26(41)42)7-8-23(36)37/h3-6,11-14,21-22H,1-2,7-10H2,(H,30,38)(H,36,37)(H,39,40)(H,41,42)(H,43,44)(H2,31,32,45)/t21-,22-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid has a molecular weight of 628.57 g/mol, XLogP of 1.73, 16 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-2-[4-[[3-carboxy-5-[4-(3-fluoropropyl)triazol-1-yl]benzoyl]amino]phenyl]ethyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71275726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).