N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide

C28H35N5O6 — CID 171733066

About N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide

N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide (PubChem CID 171733066) has the molecular formula C28H35N5O6 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide
• PubChem CID: 171733066
• Molecular Formula: C28H35N5O6
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.26
• IUPAC Name: N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide
• SMILES: CN(C(=O)C(CC1CC1)NC(=O)CO)C(CC1CC1)C(=O)N1CC2(CC1C#N)Oc1ccccc1CNC2=O
• InChI: InChI=1S/C28H35N5O6/c1-32(25(36)21(10-17-6-7-17)31-24(35)15-34)22(11-18-8-9-18)26(37)33-16-28(12-20(33)13-29)27(38)30-14-19-4-2-3-5-23(19)39-28/h2-5,17-18,20-22,34H,6-12,14-16H2,1H3,(H,30,38)(H,31,35)
• InChIKey: UKIGYEPFPBHMFL-UHFFFAOYSA-N
• XLogP: 0.46
• TPSA: 152.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide?

The IUPAC name of N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide (CID 171733066) is N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide.

What is the SMILES notation for N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide?

The canonical SMILES for N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide is CN(C(=O)C(CC1CC1)NC(=O)CO)C(CC1CC1)C(=O)N1CC2(CC1C#N)Oc1ccccc1CNC2=O.

What is the InChIKey of N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide?

The InChIKey is UKIGYEPFPBHMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O6/c1-32(25(36)21(10-17-6-7-17)31-24(35)15-34)22(11-18-8-9-18)26(37)33-16-28(12-20(33)13-29)27(38)30-14-19-4-2-3-5-23(19)39-28/h2-5,17-18,20-22,34H,6-12,14-16H2,1H3,(H,30,38)(H,31,35).

What are the key properties of N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide?

N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide has a molecular weight of 537.62 g/mol, XLogP of 0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-2-[(2-hydroxyacetyl)amino]-N-methylpropanamide is sourced from PubChem (CID 171733066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).