trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid

C30H35N3O4 — CID 70143189

IUPACtrans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@@H](C(=O)O)C1)C(c1ccc(CN2N=C(c3ccccc3)CCC2=O)cc1)C1CCCC1
InChIInChI=1S/C30H35N3O4/c34-27-17-16-26(21-6-2-1-3-7-21)32-33(27)19-20-10-12-23(13-11-20)28(22-8-4-5-9-22)29(35)31-25-15-14-24(18-25)30(36)37/h1-3,6-7,10-13,22,24-25,28H,4-5,8-9,14-19H2,(H,31,35)(H,36,37)/t24-,25-,28?/m1/s1
InChIKeyUPUUCKPLCLCRTG-RCUHSBBRSA-N
MW501.63 g/mol
LogP4.86
Rot. Bonds8

About trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid

trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 70143189) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
PubChem CID70143189
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC Nametrans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@@H](C(=O)O)C1)C(c1ccc(CN2N=C(c3ccccc3)CCC2=O)cc1)C1CCCC1
InChIInChI=1S/C30H35N3O4/c34-27-17-16-26(21-6-2-1-3-7-21)32-33(27)19-20-10-12-23(13-11-20)28(22-8-4-5-9-22)29(35)31-25-15-14-24(18-25)30(36)37/h1-3,6-7,10-13,22,24-25,28H,4-5,8-9,14-19H2,(H,31,35)(H,36,37)/t24-,25-,28?/m1/s1
InChIKeyUPUUCKPLCLCRTG-RCUHSBBRSA-N
XLogP4.86
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid (CID 70143189) is trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@@H]1CC[C@@H](C(=O)O)C1)C(c1ccc(CN2N=C(c3ccccc3)CCC2=O)cc1)C1CCCC1.
What is the InChIKey of trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is UPUUCKPLCLCRTG-RCUHSBBRSA-N. The full InChI is InChI=1S/C30H35N3O4/c34-27-17-16-26(21-6-2-1-3-7-21)32-33(27)19-20-10-12-23(13-11-20)28(22-8-4-5-9-22)29(35)31-25-15-14-24(18-25)30(36)37/h1-3,6-7,10-13,22,24-25,28H,4-5,8-9,14-19H2,(H,31,35)(H,36,37)/t24-,25-,28?/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid?
trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 501.63 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[2-cyclopentyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]acetyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 70143189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).