(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C26H28N4O8S — CID 11628242

IUPAC(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)Cc1nccc2ccccc12)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C26H28N4O8S/c27-19(25(33)34)10-11-22(31)29-21(24(32)30-23(26(35)36)17-7-2-1-3-8-17)15-39(37,38)14-20-18-9-5-4-6-16(18)12-13-28-20/h1-9,12-13,19,21,23H,10-11,14-15,27H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t19-,21-,23+/m0/s1
InChIKeySBDWEYSFSILBFH-IEIRFRATSA-N
MW556.60 g/mol
LogP0.77
Rot. Bonds13

About (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11628242) has the molecular formula C26H28N4O8S and a molecular weight of 556.60 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11628242
Molecular FormulaC26H28N4O8S
Molecular Weight556.60 g/mol
Exact Mass556.16
IUPAC Name(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)Cc1nccc2ccccc12)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C26H28N4O8S/c27-19(25(33)34)10-11-22(31)29-21(24(32)30-23(26(35)36)17-7-2-1-3-8-17)15-39(37,38)14-20-18-9-5-4-6-16(18)12-13-28-20/h1-9,12-13,19,21,23H,10-11,14-15,27H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t19-,21-,23+/m0/s1
InChIKeySBDWEYSFSILBFH-IEIRFRATSA-N
XLogP0.77
TPSA205.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18442261
(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy-(4-chlorophenyl)methyl]amino]-1-oxo-3-[(4-phenylphenyl)methylsulfonyl]propan-2-yl]amino]-5-oxopentanoic acid
CID 11512834
2-amino-5-[[3-benzylsulfanyl-1-[[carboxy(phenyl)methyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 20731911
2-(3-aminopropanoylamino)-2-phenylacetic acid
CID 61159354
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
(2S)-2-[[(2S)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 103871030
(2S)-2-[[(2R)-2-aminopentanoyl]amino]-2-phenylacetic acid
CID 113342407
2-(butanoylamino)-2-naphthalen-2-ylacetic acid
CID 120543507
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039
2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 171324517
(2S)-5-[[(2R)-1-[[carboxy(phenyl)methyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 87800110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 11628242) is (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is N[C@@H](CCC(=O)N[C@@H](CS(=O)(=O)Cc1nccc2ccccc12)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is SBDWEYSFSILBFH-IEIRFRATSA-N. The full InChI is InChI=1S/C26H28N4O8S/c27-19(25(33)34)10-11-22(31)29-21(24(32)30-23(26(35)36)17-7-2-1-3-8-17)15-39(37,38)14-20-18-9-5-4-6-16(18)12-13-28-20/h1-9,12-13,19,21,23H,10-11,14-15,27H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t19-,21-,23+/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 556.60 g/mol, XLogP of 0.77, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-[[(R)-carboxy(phenyl)methyl]amino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11628242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).