(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C21H26N6O7 — CID 71075834

IUPAC(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C21H26N6O7/c22-20(33)15(7-10-18(29)30)24-21(34)16(8-11-19(31)32)23-17(28)9-6-13-12-27(26-25-13)14-4-2-1-3-5-14/h1-5,12,15-16H,6-11H2,(H2,22,33)(H,23,28)(H,24,34)(H,29,30)(H,31,32)/t15-,16-/m0/s1
InChIKeyKNJBHXZWYFARSA-HOTGVXAUSA-N
MW474.47 g/mol
LogP-0.62
Rot. Bonds14

About (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid

(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 71075834) has the molecular formula C21H26N6O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID71075834
Molecular FormulaC21H26N6O7
Molecular Weight474.47 g/mol
Exact Mass474.19
IUPAC Name(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cn(-c2ccccc2)nn1
InChIInChI=1S/C21H26N6O7/c22-20(33)15(7-10-18(29)30)24-21(34)16(8-11-19(31)32)23-17(28)9-6-13-12-27(26-25-13)14-4-2-1-3-5-14/h1-5,12,15-16H,6-11H2,(H2,22,33)(H,23,28)(H,24,34)(H,29,30)(H,31,32)/t15-,16-/m0/s1
InChIKeyKNJBHXZWYFARSA-HOTGVXAUSA-N
XLogP-0.62
TPSA206.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 5-0.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 71075834) is (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1cn(-c2ccccc2)nn1.
What is the InChIKey of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is KNJBHXZWYFARSA-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H26N6O7/c22-20(33)15(7-10-18(29)30)24-21(34)16(8-11-19(31)32)23-17(28)9-6-13-12-27(26-25-13)14-4-2-1-3-5-14/h1-5,12,15-16H,6-11H2,(H2,22,33)(H,23,28)(H,24,34)(H,29,30)(H,31,32)/t15-,16-/m0/s1.
What are the key properties of (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 474.47 g/mol, XLogP of -0.62, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-(1-phenyltriazol-4-yl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 71075834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).