(2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

C22H35FN6O8 — CID 71275670

IUPAC(2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)CCCn1cc(CCCF)nn1)C(=O)O
InChIInChI=1S/C22H35FN6O8/c1-28(22(37)25-16(20(33)34)9-10-19(31)32)17(21(35)36)7-2-3-12-24-18(30)8-5-13-29-14-15(26-27-29)6-4-11-23/h14,16-17H,2-13H2,1H3,(H,24,30)(H,25,37)(H,31,32)(H,33,34)(H,35,36)/t16-,17-/m0/s1
InChIKeyDIFKQSNKKSCYQK-IRXDYDNUSA-N
MW530.55 g/mol
LogP0.66
Rot. Bonds19

About (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

(2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 71275670) has the molecular formula C22H35FN6O8 and a molecular weight of 530.55 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
PubChem CID71275670
Molecular FormulaC22H35FN6O8
Molecular Weight530.55 g/mol
Exact Mass530.25
IUPAC Name(2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)CCCn1cc(CCCF)nn1)C(=O)O
InChIInChI=1S/C22H35FN6O8/c1-28(22(37)25-16(20(33)34)9-10-19(31)32)17(21(35)36)7-2-3-12-24-18(30)8-5-13-29-14-15(26-27-29)6-4-11-23/h14,16-17H,2-13H2,1H3,(H,24,30)(H,25,37)(H,31,32)(H,33,34)(H,35,36)/t16-,17-/m0/s1
InChIKeyDIFKQSNKKSCYQK-IRXDYDNUSA-N
XLogP0.66
TPSA204.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.55
LogP ≤ 50.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (CID 71275670) is (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)CCCn1cc(CCCF)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The InChIKey is DIFKQSNKKSCYQK-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H35FN6O8/c1-28(22(37)25-16(20(33)34)9-10-19(31)32)17(21(35)36)7-2-3-12-24-18(30)8-5-13-29-14-15(26-27-29)6-4-11-23/h14,16-17H,2-13H2,1H3,(H,24,30)(H,25,37)(H,31,32)(H,33,34)(H,35,36)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
(2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 530.55 g/mol, XLogP of 0.66, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 71275670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).