2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid

C19H26N4O4S — CID 145488227

IUPAC2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid
SMILESCn1c(S(=O)NC(CCCN)C(=O)NC2CCC2C(=O)O)cc2ccccc21
InChIInChI=1S/C19H26N4O4S/c1-23-16-7-3-2-5-12(16)11-17(23)28(27)22-15(6-4-10-20)18(24)21-14-9-8-13(14)19(25)26/h2-3,5,7,11,13-15,22H,4,6,8-10,20H2,1H3,(H,21,24)(H,25,26)
InChIKeyVSVUOQCFZFKSJD-UHFFFAOYSA-N
MW406.51 g/mol
LogP0.88
Rot. Bonds9

About 2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid

2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 145488227) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid
PubChem CID145488227
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid
SMILESCn1c(S(=O)NC(CCCN)C(=O)NC2CCC2C(=O)O)cc2ccccc21
InChIInChI=1S/C19H26N4O4S/c1-23-16-7-3-2-5-12(16)11-17(23)28(27)22-15(6-4-10-20)18(24)21-14-9-8-13(14)19(25)26/h2-3,5,7,11,13-15,22H,4,6,8-10,20H2,1H3,(H,21,24)(H,25,26)
InChIKeyVSVUOQCFZFKSJD-UHFFFAOYSA-N
XLogP0.88
TPSA126.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid (CID 145488227) is 2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid is Cn1c(S(=O)NC(CCCN)C(=O)NC2CCC2C(=O)O)cc2ccccc21.
What is the InChIKey of 2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is VSVUOQCFZFKSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-23-16-7-3-2-5-12(16)11-17(23)28(27)22-15(6-4-10-20)18(24)21-14-9-8-13(14)19(25)26/h2-3,5,7,11,13-15,22H,4,6,8-10,20H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid?
2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 406.51 g/mol, XLogP of 0.88, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-2-[(1-methylindol-2-yl)sulfinylamino]pentanoyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 145488227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).