2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid

C27H32N4O4S — CID 70816458

IUPAC2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCCCC1(c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1
InChIInChI=1S/C27H32N4O4S/c1-2-3-13-26(14-15-26)21-11-9-20(10-12-21)17-27(28,36(34,35)22-6-5-16-29-18-22)23-7-4-8-24(31-23)30-19-25(32)33/h4-12,16,18H,2-3,13-15,17,19,28H2,1H3,(H,30,31)(H,32,33)
InChIKeyGDTMBLALZYOCBN-UHFFFAOYSA-N
MW508.64 g/mol
LogP4.02
Rot. Bonds12

About 2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid

2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (PubChem CID 70816458) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
PubChem CID70816458
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC Name2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid
SMILESCCCCC1(c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1
InChIInChI=1S/C27H32N4O4S/c1-2-3-13-26(14-15-26)21-11-9-20(10-12-21)17-27(28,36(34,35)22-6-5-16-29-18-22)23-7-4-8-24(31-23)30-19-25(32)33/h4-12,16,18H,2-3,13-15,17,19,28H2,1H3,(H,30,31)(H,32,33)
InChIKeyGDTMBLALZYOCBN-UHFFFAOYSA-N
XLogP4.02
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.64
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid (CID 70816458) is 2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is CCCCC1(c2ccc(CC(N)(c3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1.
What is the InChIKey of 2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is GDTMBLALZYOCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-2-3-13-26(14-15-26)21-11-9-20(10-12-21)17-27(28,36(34,35)22-6-5-16-29-18-22)23-7-4-8-24(31-23)30-19-25(32)33/h4-12,16,18H,2-3,13-15,17,19,28H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 508.64 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[1-amino-2-[4-(1-butylcyclopropyl)phenyl]-1-pyridin-3-ylsulfonylethyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 70816458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).