(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

C25H36FN7O12 — CID 59247893

IUPAC(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cn1cc(CCCF)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C25H36FN7O12/c1-12(2)21(24(43)29-16(25(44)45)9-20(39)40)30-22(41)14(5-6-18(35)36)28-23(42)15(8-19(37)38)27-17(34)11-33-10-13(31-32-33)4-3-7-26/h10,12,14-16,21H,3-9,11H2,1-2H3,(H,27,34)(H,28,42)(H,29,43)(H,30,41)(H,35,36)(H,37,38)(H,39,40)(H,44,45)/t14-,15-,16-,21-/m0/s1
InChIKeyGPCWZODMALNMMF-OSAWLIQMSA-N
MW645.60 g/mol
LogP-2.33
Rot. Bonds21

About (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (PubChem CID 59247893) has the molecular formula C25H36FN7O12 and a molecular weight of 645.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
PubChem CID59247893
Molecular FormulaC25H36FN7O12
Molecular Weight645.60 g/mol
Exact Mass645.24
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid
SMILESCC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cn1cc(CCCF)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C25H36FN7O12/c1-12(2)21(24(43)29-16(25(44)45)9-20(39)40)30-22(41)14(5-6-18(35)36)28-23(42)15(8-19(37)38)27-17(34)11-33-10-13(31-32-33)4-3-7-26/h10,12,14-16,21H,3-9,11H2,1-2H3,(H,27,34)(H,28,42)(H,29,43)(H,30,41)(H,35,36)(H,37,38)(H,39,40)(H,44,45)/t14-,15-,16-,21-/m0/s1
InChIKeyGPCWZODMALNMMF-OSAWLIQMSA-N
XLogP-2.33
TPSA296.31 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 5-2.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic 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-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid (CID 59247893) is (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)Cn1cc(CCCF)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
The InChIKey is GPCWZODMALNMMF-OSAWLIQMSA-N. The full InChI is InChI=1S/C25H36FN7O12/c1-12(2)21(24(43)29-16(25(44)45)9-20(39)40)30-22(41)14(5-6-18(35)36)28-23(42)15(8-19(37)38)27-17(34)11-33-10-13(31-32-33)4-3-7-26/h10,12,14-16,21H,3-9,11H2,1-2H3,(H,27,34)(H,28,42)(H,29,43)(H,30,41)(H,35,36)(H,37,38)(H,39,40)(H,44,45)/t14-,15-,16-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid has a molecular weight of 645.60 g/mol, XLogP of -2.33, 21 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 59247893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).