N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide

C38H35ClN4O4 — CID 90890968

IUPACN-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CNC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C38H35ClN4O4/c1-24-18-19-42(33(36(40)45)22-28-12-6-11-26-9-4-5-15-32(26)28)38(47)35(29-13-7-14-31(39)21-29)43(24)34(44)23-41-37(46)30-17-16-25-8-2-3-10-27(25)20-30/h2-17,20-21,24,33,35H,18-19,22-23H2,1H3,(H2,40,45)(H,41,46)
InChIKeyXQLCTNCWTCZOPS-UHFFFAOYSA-N
MW647.18 g/mol
LogP5.66
Rot. Bonds8

About N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide

N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide (PubChem CID 90890968) has the molecular formula C38H35ClN4O4 and a molecular weight of 647.18 g/mol. Its IUPAC name is N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide
PubChem CID90890968
Molecular FormulaC38H35ClN4O4
Molecular Weight647.18 g/mol
Exact Mass646.23
IUPAC NameN-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide
SMILESCC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CNC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C38H35ClN4O4/c1-24-18-19-42(33(36(40)45)22-28-12-6-11-26-9-4-5-15-32(26)28)38(47)35(29-13-7-14-31(39)21-29)43(24)34(44)23-41-37(46)30-17-16-25-8-2-3-10-27(25)20-30/h2-17,20-21,24,33,35H,18-19,22-23H2,1H3,(H2,40,45)(H,41,46)
InChIKeyXQLCTNCWTCZOPS-UHFFFAOYSA-N
XLogP5.66
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.18
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide (CID 90890968) is N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide is CC1CCN(C(Cc2cccc3ccccc23)C(N)=O)C(=O)C(c2cccc(Cl)c2)N1C(=O)CNC(=O)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide?
The InChIKey is XQLCTNCWTCZOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN4O4/c1-24-18-19-42(33(36(40)45)22-28-12-6-11-26-9-4-5-15-32(26)28)38(47)35(29-13-7-14-31(39)21-29)43(24)34(44)23-41-37(46)30-17-16-25-8-2-3-10-27(25)20-30/h2-17,20-21,24,33,35H,18-19,22-23H2,1H3,(H2,40,45)(H,41,46).
What are the key properties of N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide?
N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide has a molecular weight of 647.18 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl)-2-(3-chlorophenyl)-7-methyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 90890968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).