[3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate

C27H27N5O6S — CID 175395878

IUPAC[3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
SMILESNCCNc1ccc(-c2cccc(COC(=O)c3cccn3S(=O)(=O)NC(=O)OCc3ccccc3)c2)cn1
InChIInChI=1S/C27H27N5O6S/c28-13-14-29-25-12-11-23(17-30-25)22-9-4-8-21(16-22)19-37-26(33)24-10-5-15-32(24)39(35,36)31-27(34)38-18-20-6-2-1-3-7-20/h1-12,15-17H,13-14,18-19,28H2,(H,29,30)(H,31,34)
InChIKeyREBIURRAPUGCND-UHFFFAOYSA-N
MW549.61 g/mol
LogP3.30
Rot. Bonds11

About [3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate

[3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate (PubChem CID 175395878) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is [3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Name[3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
PubChem CID175395878
Molecular FormulaC27H27N5O6S
Molecular Weight549.61 g/mol
Exact Mass549.17
IUPAC Name[3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
SMILESNCCNc1ccc(-c2cccc(COC(=O)c3cccn3S(=O)(=O)NC(=O)OCc3ccccc3)c2)cn1
InChIInChI=1S/C27H27N5O6S/c28-13-14-29-25-12-11-23(17-30-25)22-9-4-8-21(16-22)19-37-26(33)24-10-5-15-32(24)39(35,36)31-27(34)38-18-20-6-2-1-3-7-20/h1-12,15-17H,13-14,18-19,28H2,(H,29,30)(H,31,34)
InChIKeyREBIURRAPUGCND-UHFFFAOYSA-N
XLogP3.30
TPSA154.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 175776546
CID 175776546
sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate
CID 156693124
benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
CID 156742345
methyl 3-[3-(6-chloro-3-pyridinyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 132537455
benzyl N-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)carbamate
CID 90792459
benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate
CID 130287830
benzyl N-[4-[3-[4-(hydroxymethyl)phenyl]phenyl]butyl]carbamate
CID 67456713
benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride
CID 166591488
benzyl N-(4-imidazol-1-ylphenoxy)sulfonylcarbamate
CID 10474485
[4-[(1-methylpyrrole-2-carbonyl)oxymethyl]phenyl]methyl 1-methylpyrrole-2-carboxylate
CID 7229032
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
benzyl 2,5-dimethyl-1-[2-(phenylmethoxycarbonylamino)ethyl]pyrrole-3-carboxylate
CID 22159343

Frequently Asked Questions

What is the IUPAC name of [3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate?
The IUPAC name of [3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate (CID 175395878) is [3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for [3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate?
The canonical SMILES for [3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate is NCCNc1ccc(-c2cccc(COC(=O)c3cccn3S(=O)(=O)NC(=O)OCc3ccccc3)c2)cn1.
What is the InChIKey of [3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate?
The InChIKey is REBIURRAPUGCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6S/c28-13-14-29-25-12-11-23(17-30-25)22-9-4-8-21(16-22)19-37-26(33)24-10-5-15-32(24)39(35,36)31-27(34)38-18-20-6-2-1-3-7-20/h1-12,15-17H,13-14,18-19,28H2,(H,29,30)(H,31,34).
What are the key properties of [3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate?
[3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate has a molecular weight of 549.61 g/mol, XLogP of 3.30, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 175395878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).