(2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide

C32H41N3O5 — CID 171841062

About (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide

(2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide (PubChem CID 171841062) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide.

Molecular Properties

• Compound Name: (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide
• PubChem CID: 171841062
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide
• SMILES: CCC(C)CC1(CC)OC(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCC[C@@H](OC)CO4)cc3)cc21
• InChI: InChI=1S/C32H41N3O5/c1-5-21(3)17-32(6-2)28-16-24(11-12-27(28)31(37)40-32)23-9-7-22(8-10-23)15-25(18-33)35-30(36)29-19-34-14-13-26(38-4)20-39-29/h7-12,16,21,25-26,29,34H,5-6,13-15,17,19-20H2,1-4H3,(H,35,36)/t21?,25-,26+,29-,32?/m0/s1
• InChIKey: JTSIFQSGCQTENB-AZAWXOEPSA-N
• XLogP: 4.51
• TPSA: 109.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide?

The IUPAC name of (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide (CID 171841062) is (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide.

What is the SMILES notation for (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide?

The canonical SMILES for (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide is CCC(C)CC1(CC)OC(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCC[C@@H](OC)CO4)cc3)cc21.

What is the InChIKey of (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide?

The InChIKey is JTSIFQSGCQTENB-AZAWXOEPSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-5-21(3)17-32(6-2)28-16-24(11-12-27(28)31(37)40-32)23-9-7-22(8-10-23)15-25(18-33)35-30(36)29-19-34-14-13-26(38-4)20-39-29/h7-12,16,21,25-26,29,34H,5-6,13-15,17,19-20H2,1-4H3,(H,35,36)/t21?,25-,26+,29-,32?/m0/s1.

What are the key properties of (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide?

(2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R)-N-[(1S)-1-cyano-2-[4-[3-ethyl-3-(2-methylbutyl)-1-oxo-2-benzofuran-5-yl]phenyl]ethyl]-7-methoxy-1,4-oxazocane-2-carboxamide is sourced from PubChem (CID 171841062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).