(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C26H28N4O6S — CID 23636255

IUPAC(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1
InChIKeyWQVOUYNTLLCWOA-GOTSBHOMSA-N
MW524.60 g/mol
LogP2.06
Rot. Bonds9

About (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23636255) has the molecular formula C26H28N4O6S and a molecular weight of 524.60 g/mol. Its IUPAC name is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID23636255
Molecular FormulaC26H28N4O6S
Molecular Weight524.60 g/mol
Exact Mass524.17
IUPAC Name(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESO=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1
InChIKeyWQVOUYNTLLCWOA-GOTSBHOMSA-N
XLogP2.06
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 23636255) is (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is WQVOUYNTLLCWOA-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1.
What are the key properties of (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 524.60 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzylcarbamoylamino)-2-[[(2S)-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23636255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).