2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid

C25H26N4O6S — CID 175228728

IUPAC2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid
SMILESNc1ccc(S(=O)(=O)N2CCC(c3cnc(C(=O)NCC(=O)O)c(OCc4ccccc4)c3)C2)cc1
InChIInChI=1S/C25H26N4O6S/c26-20-6-8-21(9-7-20)36(33,34)29-11-10-18(15-29)19-12-22(35-16-17-4-2-1-3-5-17)24(27-13-19)25(32)28-14-23(30)31/h1-9,12-13,18H,10-11,14-16,26H2,(H,28,32)(H,30,31)
InChIKeyMIXLSZCMIFQOOJ-UHFFFAOYSA-N
MW510.57 g/mol
LogP2.24
Rot. Bonds9

About 2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid

2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 175228728) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid
PubChem CID175228728
Molecular FormulaC25H26N4O6S
Molecular Weight510.57 g/mol
Exact Mass510.16
IUPAC Name2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid
SMILESNc1ccc(S(=O)(=O)N2CCC(c3cnc(C(=O)NCC(=O)O)c(OCc4ccccc4)c3)C2)cc1
InChIInChI=1S/C25H26N4O6S/c26-20-6-8-21(9-7-20)36(33,34)29-11-10-18(15-29)19-12-22(35-16-17-4-2-1-3-5-17)24(27-13-19)25(32)28-14-23(30)31/h1-9,12-13,18H,10-11,14-16,26H2,(H,28,32)(H,30,31)
InChIKeyMIXLSZCMIFQOOJ-UHFFFAOYSA-N
XLogP2.24
TPSA151.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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2-[3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]acetic acid
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benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpyrrolidin-3-yl]carbamate
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benzyl N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]carbamate
CID 162415610
3-phenyl-N-[1-(4-phenylmethoxyphenyl)sulfonylpiperidin-3-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid (CID 175228728) is 2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid is Nc1ccc(S(=O)(=O)N2CCC(c3cnc(C(=O)NCC(=O)O)c(OCc4ccccc4)c3)C2)cc1.
What is the InChIKey of 2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is MIXLSZCMIFQOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6S/c26-20-6-8-21(9-7-20)36(33,34)29-11-10-18(15-29)19-12-22(35-16-17-4-2-1-3-5-17)24(27-13-19)25(32)28-14-23(30)31/h1-9,12-13,18H,10-11,14-16,26H2,(H,28,32)(H,30,31).
What are the key properties of 2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 510.57 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-3-phenylmethoxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 175228728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).