N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide

C44H48N4O2 — CID 127054284

IUPACN-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCC[C@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H](Cc2ccccc2N2CCCCC2)N1)c1ccc2ccccc2c1
InChIInChI=1S/C44H48N4O2/c49-43(38-23-22-33-14-8-9-19-36(33)30-38)45-26-24-39-25-29-48(32-40(34-15-4-1-5-16-34)35-17-6-2-7-18-35)44(50)41(46-39)31-37-20-10-11-21-42(37)47-27-12-3-13-28-47/h1-2,4-11,14-23,30,39-41,46H,3,12-13,24-29,31-32H2,(H,45,49)/t39-,41+/m0/s1
InChIKeyUBOUSXOUSCOSOI-VAASOWBASA-N
MW664.89 g/mol
LogP7.58
Rot. Bonds11

About N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide

N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide (PubChem CID 127054284) has the molecular formula C44H48N4O2 and a molecular weight of 664.89 g/mol. Its IUPAC name is N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide
PubChem CID127054284
Molecular FormulaC44H48N4O2
Molecular Weight664.89 g/mol
Exact Mass664.38
IUPAC NameN-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide
SMILESO=C(NCC[C@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H](Cc2ccccc2N2CCCCC2)N1)c1ccc2ccccc2c1
InChIInChI=1S/C44H48N4O2/c49-43(38-23-22-33-14-8-9-19-36(33)30-38)45-26-24-39-25-29-48(32-40(34-15-4-1-5-16-34)35-17-6-2-7-18-35)44(50)41(46-39)31-37-20-10-11-21-42(37)47-27-12-3-13-28-47/h1-2,4-11,14-23,30,39-41,46H,3,12-13,24-29,31-32H2,(H,45,49)/t39-,41+/m0/s1
InChIKeyUBOUSXOUSCOSOI-VAASOWBASA-N
XLogP7.58
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide?
The IUPAC name of N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide (CID 127054284) is N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide is O=C(NCC[C@H]1CCN(CC(c2ccccc2)c2ccccc2)C(=O)[C@@H](Cc2ccccc2N2CCCCC2)N1)c1ccc2ccccc2c1.
What is the InChIKey of N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide?
The InChIKey is UBOUSXOUSCOSOI-VAASOWBASA-N. The full InChI is InChI=1S/C44H48N4O2/c49-43(38-23-22-33-14-8-9-19-36(33)30-38)45-26-24-39-25-29-48(32-40(34-15-4-1-5-16-34)35-17-6-2-7-18-35)44(50)41(46-39)31-37-20-10-11-21-42(37)47-27-12-3-13-28-47/h1-2,4-11,14-23,30,39-41,46H,3,12-13,24-29,31-32H2,(H,45,49)/t39-,41+/m0/s1.
What are the key properties of N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide?
N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide has a molecular weight of 664.89 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R,5S)-1-(2,2-diphenylethyl)-2-oxo-3-[(2-piperidin-1-ylphenyl)methyl]-1,4-diazepan-5-yl]ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127054284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).