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

C21H33FN6O8 — CID 71275656

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCn1cc(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C21H33FN6O8/c22-10-3-5-14-13-28(27-26-14)12-4-7-17(29)23-11-2-1-6-15(19(32)33)24-21(36)25-16(20(34)35)8-9-18(30)31/h13,15-16H,1-12H2,(H,23,29)(H,30,31)(H,32,33)(H,34,35)(H2,24,25,36)/t15-,16-/m0/s1
InChIKeyVFMAAIOTGIVNFF-HOTGVXAUSA-N
MW516.53 g/mol
LogP0.32
Rot. Bonds19

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

(2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 71275656) has the molecular formula C21H33FN6O8 and a molecular weight of 516.53 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID71275656
Molecular FormulaC21H33FN6O8
Molecular Weight516.53 g/mol
Exact Mass516.23
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCn1cc(CCCF)nn1)C(=O)O)C(=O)O
InChIInChI=1S/C21H33FN6O8/c22-10-3-5-14-13-28(27-26-14)12-4-7-17(29)23-11-2-1-6-15(19(32)33)24-21(36)25-16(20(34)35)8-9-18(30)31/h13,15-16H,1-12H2,(H,23,29)(H,30,31)(H,32,33)(H,34,35)(H2,24,25,36)/t15-,16-/m0/s1
InChIKeyVFMAAIOTGIVNFF-HOTGVXAUSA-N
XLogP0.32
TPSA212.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 50.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 71275656) is (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCn1cc(CCCF)nn1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is VFMAAIOTGIVNFF-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H33FN6O8/c22-10-3-5-14-13-28(27-26-14)12-4-7-17(29)23-11-2-1-6-15(19(32)33)24-21(36)25-16(20(34)35)8-9-18(30)31/h13,15-16H,1-12H2,(H,23,29)(H,30,31)(H,32,33)(H,34,35)(H2,24,25,36)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[4-[4-(3-fluoropropyl)triazol-1-yl]butanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 516.53 g/mol, XLogP of 0.32, 19 rotatable bonds, 6 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]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 71275656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).