2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

C31H36ClN5O4 — CID 68571962

IUPAC2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CN(C)C(=O)CCN
InChIInChI=1S/C31H36ClN5O4/c1-20-14-16-36(26(30(34)40)18-22-9-5-8-21-7-3-4-12-25(21)22)31(41)29(23-10-6-11-24(32)17-23)37(20)28(39)19-35(2)27(38)13-15-33/h3-12,17,20,26,29H,13-16,18-19,33H2,1-2H3,(H2,34,40)
InChIKeyIKBSTVOKCGAMDU-UHFFFAOYSA-N
MW578.11 g/mol
LogP2.89
Rot. Bonds9

About 2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide

2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (PubChem CID 68571962) has the molecular formula C31H36ClN5O4 and a molecular weight of 578.11 g/mol. Its IUPAC name is 2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
PubChem CID68571962
Molecular FormulaC31H36ClN5O4
Molecular Weight578.11 g/mol
Exact Mass577.25
IUPAC Name2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CN(C)C(=O)CCN
InChIInChI=1S/C31H36ClN5O4/c1-20-14-16-36(26(30(34)40)18-22-9-5-8-21-7-3-4-12-25(21)22)31(41)29(23-10-6-11-24(32)17-23)37(20)28(39)19-35(2)27(38)13-15-33/h3-12,17,20,26,29H,13-16,18-19,33H2,1-2H3,(H2,34,40)
InChIKeyIKBSTVOKCGAMDU-UHFFFAOYSA-N
XLogP2.89
TPSA130.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.11
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The IUPAC name of 2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide (CID 68571962) is 2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CN(C)C(=O)CCN.
What is the InChIKey of 2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
The InChIKey is IKBSTVOKCGAMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN5O4/c1-20-14-16-36(26(30(34)40)18-22-9-5-8-21-7-3-4-12-25(21)22)31(41)29(23-10-6-11-24(32)17-23)37(20)28(39)19-35(2)27(38)13-15-33/h3-12,17,20,26,29H,13-16,18-19,33H2,1-2H3,(H2,34,40).
What are the key properties of 2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide?
2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide has a molecular weight of 578.11 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-aminopropanoyl(methyl)amino]acetyl]-3-(3-chlorophenyl)-5-methyl-2-oxo-1,4-diazepan-1-yl]-3-naphthalen-1-ylpropanamide is sourced from PubChem (CID 68571962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).