5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

C22H29N5O7S — CID 130215503

IUPAC5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESCN1NSC=C1c1ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc1
InChIInChI=1S/C22H29N5O7S/c1-27-17(12-35-26-27)14-5-2-13(3-6-14)4-9-18(28)24-16(8-11-20(31)32)22(34)25-15(21(23)33)7-10-19(29)30/h2-3,5-6,12,15-16,26H,4,7-11H2,1H3,(H2,23,33)(H,24,28)(H,25,34)(H,29,30)(H,31,32)/t15?,16-/m0/s1
InChIKeyZKBYTHUKODMVDP-LYKKTTPLSA-N
MW507.57 g/mol
LogP0.20
Rot. Bonds14

About 5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid

5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (PubChem CID 130215503) has the molecular formula C22H29N5O7S and a molecular weight of 507.57 g/mol. Its IUPAC name is 5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
PubChem CID130215503
Molecular FormulaC22H29N5O7S
Molecular Weight507.57 g/mol
Exact Mass507.18
IUPAC Name5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
SMILESCN1NSC=C1c1ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc1
InChIInChI=1S/C22H29N5O7S/c1-27-17(12-35-26-27)14-5-2-13(3-6-14)4-9-18(28)24-16(8-11-20(31)32)22(34)25-15(21(23)33)7-10-19(29)30/h2-3,5-6,12,15-16,26H,4,7-11H2,1H3,(H2,23,33)(H,24,28)(H,25,34)(H,29,30)(H,31,32)/t15?,16-/m0/s1
InChIKeyZKBYTHUKODMVDP-LYKKTTPLSA-N
XLogP0.20
TPSA191.16 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.57
LogP ≤ 50.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215259
(4R)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(5-methylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71108952
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 130215507
5-amino-4-[[4-carboxy-2-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075178
(4S)-5-amino-4-[[6-amino-2-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]hexanoyl]amino]-5-oxopentanoic acid
CID 130215550
5-amino-4-[[4-carboxy-2-[3-(4-pyrrol-1-ylphenyl)propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 71075673
6-amino-5-[[4-carboxy-2-[3-[4-(3-hydroxyphenyl)phenyl]propanoylamino]butanoyl]amino]-6-oxohexanoic acid
CID 123783597
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(2-phenylethynyl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid
CID 50992043
5-[(1,5-diamino-1,5-dioxopentan-2-yl)amino]-5-oxo-4-[3-[4-(4-phenylthiophen-2-yl)phenyl]propanoylamino]pentanoic acid
CID 71075276
5-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 71075833
(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-5-oxo-4-[3-(4-thiophen-2-ylphenyl)propanoylamino]pentanoic acid
CID 50991512

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid (CID 130215503) is 5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is CN1NSC=C1c1ccc(CCC(=O)N[C@@H](CCC(=O)O)C(=O)NC(CCC(=O)O)C(N)=O)cc1.
What is the InChIKey of 5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
The InChIKey is ZKBYTHUKODMVDP-LYKKTTPLSA-N. The full InChI is InChI=1S/C22H29N5O7S/c1-27-17(12-35-26-27)14-5-2-13(3-6-14)4-9-18(28)24-16(8-11-20(31)32)22(34)25-15(21(23)33)7-10-19(29)30/h2-3,5-6,12,15-16,26H,4,7-11H2,1H3,(H2,23,33)(H,24,28)(H,25,34)(H,29,30)(H,31,32)/t15?,16-/m0/s1.
What are the key properties of 5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid?
5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 507.57 g/mol, XLogP of 0.20, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[[(2S)-4-carboxy-2-[3-[4-(3-methyl-2H-thiadiazol-4-yl)phenyl]propanoylamino]butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 130215503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).