(2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C26H28N4O8S — CID 18442261

IUPAC(2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-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(CC(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C26H28N4O8S/c27-20(26(35)36)10-11-23(31)29-22(25(34)30(14-24(32)33)18-7-2-1-3-8-18)16-39(37,38)15-21-19-9-5-4-6-17(19)12-13-28-21/h1-9,12-13,20,22H,10-11,14-16,27H2,(H,29,31)(H,32,33)(H,35,36)/t20-,22-/m0/s1
InChIKeyVJGYDNLUXCMATC-UNMCSNQZSA-N
MW556.60 g/mol
LogP0.94
Rot. Bonds13

About (2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18442261) has the molecular formula C26H28N4O8S and a molecular weight of 556.60 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID18442261
Molecular FormulaC26H28N4O8S
Molecular Weight556.60 g/mol
Exact Mass556.16
IUPAC Name(2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-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(CC(=O)O)c1ccccc1)C(=O)O
InChIInChI=1S/C26H28N4O8S/c27-20(26(35)36)10-11-23(31)29-22(25(34)30(14-24(32)33)18-7-2-1-3-8-18)16-39(37,38)15-21-19-9-5-4-6-17(19)12-13-28-21/h1-9,12-13,20,22H,10-11,14-16,27H2,(H,29,31)(H,32,33)(H,35,36)/t20-,22-/m0/s1
InChIKeyVJGYDNLUXCMATC-UNMCSNQZSA-N
XLogP0.94
TPSA197.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.60
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18442261) is (2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-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(CC(=O)O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is VJGYDNLUXCMATC-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H28N4O8S/c27-20(26(35)36)10-11-23(31)29-22(25(34)30(14-24(32)33)18-7-2-1-3-8-18)16-39(37,38)15-21-19-9-5-4-6-17(19)12-13-28-21/h1-9,12-13,20,22H,10-11,14-16,27H2,(H,29,31)(H,32,33)(H,35,36)/t20-,22-/m0/s1.
What are the key properties of (2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?
(2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 556.60 g/mol, XLogP of 0.94, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[[(2R)-1-[N-(carboxymethyl)anilino]-3-(isoquinolin-1-ylmethylsulfonyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18442261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).