N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide

C41H44ClN5O6 — CID 69207468

About N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide

N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide (PubChem CID 69207468) has the molecular formula C41H44ClN5O6 and a molecular weight of 738.28 g/mol. Its IUPAC name is N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide.

Molecular Properties

• Compound Name: N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide
• PubChem CID: 69207468
• Molecular Formula: C41H44ClN5O6
• Molecular Weight: 738.28 g/mol
• Exact Mass: 737.30
• IUPAC Name: N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide
• SMILES: C[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc(NC(=O)CCC(=O)N2CCOCC2)cc1
• InChI: InChI=1S/C41H44ClN5O6/c1-27-18-19-46(35(40(43)51)26-30-8-4-7-29-6-2-3-11-34(29)30)41(52)39(31-9-5-10-32(42)25-31)47(27)38(50)24-28-12-14-33(15-13-28)44-36(48)16-17-37(49)45-20-22-53-23-21-45/h2-15,25,27,35,39H,16-24,26H2,1H3,(H2,43,51)(H,44,48)/t27-,35-,39+/m1/s1
• InChIKey: OVWSHBAMXLRPNN-XREPDZNISA-N
• XLogP: 4.90
• TPSA: 142.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.28
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide?

The IUPAC name of N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide (CID 69207468) is N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide.

What is the SMILES notation for N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide?

The canonical SMILES for N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide is C[C@@H]1CCN([C@H](Cc2cccc3ccccc23)C(N)=O)C(=O)[C@H](c2cccc(Cl)c2)N1C(=O)Cc1ccc(NC(=O)CCC(=O)N2CCOCC2)cc1.

What is the InChIKey of N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide?

The InChIKey is OVWSHBAMXLRPNN-XREPDZNISA-N. The full InChI is InChI=1S/C41H44ClN5O6/c1-27-18-19-46(35(40(43)51)26-30-8-4-7-29-6-2-3-11-34(29)30)41(52)39(31-9-5-10-32(42)25-31)47(27)38(50)24-28-12-14-33(15-13-28)44-36(48)16-17-37(49)45-20-22-53-23-21-45/h2-15,25,27,35,39H,16-24,26H2,1H3,(H2,43,51)(H,44,48)/t27-,35-,39+/m1/s1.

What are the key properties of N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide?

N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide has a molecular weight of 738.28 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(2S,7R)-4-[(2R)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]-4-morpholin-4-yl-4-oxobutanamide is sourced from PubChem (CID 69207468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).