1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid

C14H20N4O6S — CID 122126282

IUPAC1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)C1C(=O)O
InChIInChI=1S/C14H20N4O6S/c1-8-3-2-4-18(12(8)14(21)22)11(19)7-17-25(23,24)9-5-10(13(15)20)16-6-9/h5-6,8,12,16-17H,2-4,7H2,1H3,(H2,15,20)(H,21,22)
InChIKeyQYDVSHPPGUUJHX-UHFFFAOYSA-N
MW372.40 g/mol
LogP-0.90
Rot. Bonds6

About 1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid

1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 122126282) has the molecular formula C14H20N4O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID122126282
Molecular FormulaC14H20N4O6S
Molecular Weight372.40 g/mol
Exact Mass372.11
IUPAC Name1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)C1C(=O)O
InChIInChI=1S/C14H20N4O6S/c1-8-3-2-4-18(12(8)14(21)22)11(19)7-17-25(23,24)9-5-10(13(15)20)16-6-9/h5-6,8,12,16-17H,2-4,7H2,1H3,(H2,15,20)(H,21,22)
InChIKeyQYDVSHPPGUUJHX-UHFFFAOYSA-N
XLogP-0.90
TPSA162.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid (CID 122126282) is 1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(C(=O)CNS(=O)(=O)c2c[nH]c(C(N)=O)c2)C1C(=O)O.
What is the InChIKey of 1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is QYDVSHPPGUUJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O6S/c1-8-3-2-4-18(12(8)14(21)22)11(19)7-17-25(23,24)9-5-10(13(15)20)16-6-9/h5-6,8,12,16-17H,2-4,7H2,1H3,(H2,15,20)(H,21,22).
What are the key properties of 1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid?
1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 372.40 g/mol, XLogP of -0.90, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-carbamoyl-1H-pyrrol-3-yl)sulfonylamino]acetyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 122126282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).