(2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid

C22H30N4O5S — CID 163202955

IUPAC(2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCc1cnc2c(S(=O)(=O)N[C@@H](CCCN)C(=O)N3CC[C@@H](C)C[C@@H]3C(=O)O)cccc2c1
InChIInChI=1S/C22H30N4O5S/c1-14-8-10-26(18(12-14)22(28)29)21(27)17(6-4-9-23)25-32(30,31)19-7-3-5-16-11-15(2)13-24-20(16)19/h3,5,7,11,13-14,17-18,25H,4,6,8-10,12,23H2,1-2H3,(H,28,29)/t14-,17+,18-/m1/s1
InChIKeyWSLAWKXHTZNZNV-FHLIZLRMSA-N
MW462.57 g/mol
LogP1.64
Rot. Bonds8

About (2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid

(2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid (PubChem CID 163202955) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is (2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
PubChem CID163202955
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name(2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid
SMILESCc1cnc2c(S(=O)(=O)N[C@@H](CCCN)C(=O)N3CC[C@@H](C)C[C@@H]3C(=O)O)cccc2c1
InChIInChI=1S/C22H30N4O5S/c1-14-8-10-26(18(12-14)22(28)29)21(27)17(6-4-9-23)25-32(30,31)19-7-3-5-16-11-15(2)13-24-20(16)19/h3,5,7,11,13-14,17-18,25H,4,6,8-10,12,23H2,1-2H3,(H,28,29)/t14-,17+,18-/m1/s1
InChIKeyWSLAWKXHTZNZNV-FHLIZLRMSA-N
XLogP1.64
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid (CID 163202955) is (2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid is Cc1cnc2c(S(=O)(=O)N[C@@H](CCCN)C(=O)N3CC[C@@H](C)C[C@@H]3C(=O)O)cccc2c1.
What is the InChIKey of (2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
The InChIKey is WSLAWKXHTZNZNV-FHLIZLRMSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-14-8-10-26(18(12-14)22(28)29)21(27)17(6-4-9-23)25-32(30,31)19-7-3-5-16-11-15(2)13-24-20(16)19/h3,5,7,11,13-14,17-18,25H,4,6,8-10,12,23H2,1-2H3,(H,28,29)/t14-,17+,18-/m1/s1.
What are the key properties of (2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid?
(2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid has a molecular weight of 462.57 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-[(2S)-5-amino-2-[(3-methylquinolin-8-yl)sulfonylamino]pentanoyl]-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 163202955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).