(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

C24H39FN6O8 — CID 71275650

IUPAC(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)CCCCCn1cc(CCCF)nn1)C(=O)O
InChIInChI=1S/C24H39FN6O8/c1-30(24(39)27-18(22(35)36)11-12-21(33)34)19(23(37)38)9-4-5-14-26-20(32)10-3-2-6-15-31-16-17(28-29-31)8-7-13-25/h16,18-19H,2-15H2,1H3,(H,26,32)(H,27,39)(H,33,34)(H,35,36)(H,37,38)/t18-,19-/m0/s1
InChIKeyJMZSKDMNCJFOSE-OALUTQOASA-N
MW558.61 g/mol
LogP1.44
Rot. Bonds21

About (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid

(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (PubChem CID 71275650) has the molecular formula C24H39FN6O8 and a molecular weight of 558.61 g/mol. Its IUPAC name is (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
PubChem CID71275650
Molecular FormulaC24H39FN6O8
Molecular Weight558.61 g/mol
Exact Mass558.28
IUPAC Name(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid
SMILESCN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)CCCCCn1cc(CCCF)nn1)C(=O)O
InChIInChI=1S/C24H39FN6O8/c1-30(24(39)27-18(22(35)36)11-12-21(33)34)19(23(37)38)9-4-5-14-26-20(32)10-3-2-6-15-31-16-17(28-29-31)8-7-13-25/h16,18-19H,2-15H2,1H3,(H,26,32)(H,27,39)(H,33,34)(H,35,36)(H,37,38)/t18-,19-/m0/s1
InChIKeyJMZSKDMNCJFOSE-OALUTQOASA-N
XLogP1.44
TPSA204.05 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 51.44
H-Bond Donors ≤ 55
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-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid (CID 71275650) is (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is CN(C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@H](CCCCNC(=O)CCCCCn1cc(CCCF)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
The InChIKey is JMZSKDMNCJFOSE-OALUTQOASA-N. The full InChI is InChI=1S/C24H39FN6O8/c1-30(24(39)27-18(22(35)36)11-12-21(33)34)19(23(37)38)9-4-5-14-26-20(32)10-3-2-6-15-31-16-17(28-29-31)8-7-13-25/h16,18-19H,2-15H2,1H3,(H,26,32)(H,27,39)(H,33,34)(H,35,36)(H,37,38)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid?
(2S)-2-[[[(1S)-1-carboxy-5-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid has a molecular weight of 558.61 g/mol, XLogP of 1.44, 21 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-[6-[4-(3-fluoropropyl)triazol-1-yl]hexanoylamino]pentyl]-methylcarbamoyl]amino]pentanedioic acid is sourced from PubChem (CID 71275650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).