trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid

C28H26N2O4 — CID 69241692

IUPACtrans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)cn1
InChIInChI=1S/C28H26N2O4/c31-25(22-7-4-8-23(22)26(32)33)24-14-11-19(17-29-24)18-9-12-21(13-10-18)30-27(34)28(15-16-28)20-5-2-1-3-6-20/h1-3,5-6,9-14,17,22-23H,4,7-8,15-16H2,(H,30,34)(H,32,33)/t22-,23-/m0/s1
InChIKeySWZDQYMHTCZQBV-GOTSBHOMSA-N
MW454.53 g/mol
LogP5.10
Rot. Bonds7

About trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 69241692) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID69241692
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Nametrans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)cn1
InChIInChI=1S/C28H26N2O4/c31-25(22-7-4-8-23(22)26(32)33)24-14-11-19(17-29-24)18-9-12-21(13-10-18)30-27(34)28(15-16-28)20-5-2-1-3-6-20/h1-3,5-6,9-14,17,22-23H,4,7-8,15-16H2,(H,30,34)(H,32,33)/t22-,23-/m0/s1
InChIKeySWZDQYMHTCZQBV-GOTSBHOMSA-N
XLogP5.10
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid (CID 69241692) is trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid is O=C(O)[C@H]1CCC[C@@H]1C(=O)c1ccc(-c2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)cn1.
What is the InChIKey of trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is SWZDQYMHTCZQBV-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H26N2O4/c31-25(22-7-4-8-23(22)26(32)33)24-14-11-19(17-29-24)18-9-12-21(13-10-18)30-27(34)28(15-16-28)20-5-2-1-3-6-20/h1-3,5-6,9-14,17,22-23H,4,7-8,15-16H2,(H,30,34)(H,32,33)/t22-,23-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 454.53 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[4-[(1-phenylcyclopropanecarbonyl)amino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 69241692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).