(3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

About (3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 174197075) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name	(3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID	174197075
Molecular Formula	C28H34N4O4
Molecular Weight	490.60 g/mol
Exact Mass	490.26
IUPAC Name	(3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILES	C[C@@]12CC1N(C(=O)CNC(=O)CCCOc1ccccc1)[C@H](C(=O)NCc1ccc3c(c1)CNC3)C2
InChI	InChI=1S/C28H34N4O4/c1-28-13-23(27(35)31-15-19-9-10-20-16-29-17-21(20)12-19)32(24(28)14-28)26(34)18-30-25(33)8-5-11-36-22-6-3-2-4-7-22/h2-4,6-7,9-10,12,23-24,29H,5,8,11,13-18H2,1H3,(H,30,33)(H,31,35)/t23-,24?,28+/m0/s1
InChIKey	LEHSFOKPVYGCOV-IZWQAAGNSA-N
XLogP	2.26
TPSA	99.77 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 174197075) is (3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is C[C@@]12CC1N(C(=O)CNC(=O)CCCOc1ccccc1)[C@H](C(=O)NCc1ccc3c(c1)CNC3)C2.

What is the InChIKey of (3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is LEHSFOKPVYGCOV-IZWQAAGNSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-28-13-23(27(35)31-15-19-9-10-20-16-29-17-21(20)12-19)32(24(28)14-28)26(34)18-30-25(33)8-5-11-36-22-6-3-2-4-7-22/h2-4,6-7,9-10,12,23-24,29H,5,8,11,13-18H2,1H3,(H,30,33)(H,31,35)/t23-,24?,28+/m0/s1.

What are the key properties of (3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-5-methyl-2-[2-(4-phenoxybutanoylamino)acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 174197075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).