[(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate

C26H29N3O4 — CID 139842494

IUPAC[(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate
SMILESNC(=O)[C@H](CCC1CC1)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C26H29N3O4/c27-25(31)19(13-12-17-10-11-17)15-23(30)24(14-18-6-2-1-3-7-18)33-26(32)22-16-28-20-8-4-5-9-21(20)29-22/h1-9,16-17,19,23-24,30H,10-15H2,(H2,27,31)/t19-,23+,24+/m1/s1
InChIKeyMWWUKPVAEMFRJV-YGOYIFOWSA-N
MW447.54 g/mol
LogP3.44
Rot. Bonds11

About [(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate

[(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate (PubChem CID 139842494) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is [(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate
PubChem CID139842494
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name[(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate
SMILESNC(=O)[C@H](CCC1CC1)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2ccccc2n1
InChIInChI=1S/C26H29N3O4/c27-25(31)19(13-12-17-10-11-17)15-23(30)24(14-18-6-2-1-3-7-18)33-26(32)22-16-28-20-8-4-5-9-21(20)29-22/h1-9,16-17,19,23-24,30H,10-15H2,(H2,27,31)/t19-,23+,24+/m1/s1
InChIKeyMWWUKPVAEMFRJV-YGOYIFOWSA-N
XLogP3.44
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate?
The IUPAC name of [(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate (CID 139842494) is [(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate?
The canonical SMILES for [(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate is NC(=O)[C@H](CCC1CC1)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2ccccc2n1.
What is the InChIKey of [(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate?
The InChIKey is MWWUKPVAEMFRJV-YGOYIFOWSA-N. The full InChI is InChI=1S/C26H29N3O4/c27-25(31)19(13-12-17-10-11-17)15-23(30)24(14-18-6-2-1-3-7-18)33-26(32)22-16-28-20-8-4-5-9-21(20)29-22/h1-9,16-17,19,23-24,30H,10-15H2,(H2,27,31)/t19-,23+,24+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate?
[(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate has a molecular weight of 447.54 g/mol, XLogP of 3.44, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-carbamoyl-7-cyclopropyl-3-hydroxy-1-phenylheptan-2-yl] quinoxaline-2-carboxylate is sourced from PubChem (CID 139842494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).