N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide

C26H29N5O5 — CID 143090957

IUPACN-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide
SMILESCn1ncc(N2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(O)cccc3O)C(N)=O)cc2)c1=O
InChIInChI=1S/C26H29N5O5/c1-30-26(36)22(19(15-28-30)31-12-3-2-4-13-31)17-10-8-16(9-11-17)14-18(24(27)34)29-25(35)23-20(32)6-5-7-21(23)33/h5-11,15,18,32-33H,2-4,12-14H2,1H3,(H2,27,34)(H,29,35)/t18-/m0/s1
InChIKeyIKFGDVSOFUUIKE-SFHVURJKSA-N
MW491.55 g/mol
LogP1.68
Rot. Bonds7

About N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide

N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide (PubChem CID 143090957) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide
PubChem CID143090957
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC NameN-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide
SMILESCn1ncc(N2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(O)cccc3O)C(N)=O)cc2)c1=O
InChIInChI=1S/C26H29N5O5/c1-30-26(36)22(19(15-28-30)31-12-3-2-4-13-31)17-10-8-16(9-11-17)14-18(24(27)34)29-25(35)23-20(32)6-5-7-21(23)33/h5-11,15,18,32-33H,2-4,12-14H2,1H3,(H2,27,34)(H,29,35)/t18-/m0/s1
InChIKeyIKFGDVSOFUUIKE-SFHVURJKSA-N
XLogP1.68
TPSA150.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide?
The IUPAC name of N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide (CID 143090957) is N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide?
The canonical SMILES for N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide is Cn1ncc(N2CCCCC2)c(-c2ccc(C[C@H](NC(=O)c3c(O)cccc3O)C(N)=O)cc2)c1=O.
What is the InChIKey of N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide?
The InChIKey is IKFGDVSOFUUIKE-SFHVURJKSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-30-26(36)22(19(15-28-30)31-12-3-2-4-13-31)17-10-8-16(9-11-17)14-18(24(27)34)29-25(35)23-20(32)6-5-7-21(23)33/h5-11,15,18,32-33H,2-4,12-14H2,1H3,(H2,27,34)(H,29,35)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide?
N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide has a molecular weight of 491.55 g/mol, XLogP of 1.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[4-(2-methyl-3-oxo-5-piperidin-1-ylpyridazin-4-yl)phenyl]-1-oxopropan-2-yl]-2,6-dihydroxybenzamide is sourced from PubChem (CID 143090957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).