N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide

C35H44N6O2 — CID 10144893

IUPACN-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
SMILESCN(CCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)NCc1cccc2ccccc12)C1CCCCC1
InChIInChI=1S/C35H44N6O2/c1-41(30-12-3-2-4-13-30)22-8-15-32(35(43)39-24-29-11-7-10-27-9-5-6-14-31(27)29)40-34(42)28-18-16-26(17-19-28)23-36-25-33-37-20-21-38-33/h5-7,9-11,14,16-21,30,32,36H,2-4,8,12-13,15,22-25H2,1H3,(H,37,38)(H,39,43)(H,40,42)/t32-/m0/s1
InChIKeyVSANZDQBWANCFI-YTTGMZPUSA-N
MW580.78 g/mol
LogP5.31
Rot. Bonds14

About N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide

N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide (PubChem CID 10144893) has the molecular formula C35H44N6O2 and a molecular weight of 580.78 g/mol. Its IUPAC name is N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
PubChem CID10144893
Molecular FormulaC35H44N6O2
Molecular Weight580.78 g/mol
Exact Mass580.35
IUPAC NameN-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide
SMILESCN(CCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)NCc1cccc2ccccc12)C1CCCCC1
InChIInChI=1S/C35H44N6O2/c1-41(30-12-3-2-4-13-30)22-8-15-32(35(43)39-24-29-11-7-10-27-9-5-6-14-31(27)29)40-34(42)28-18-16-26(17-19-28)23-36-25-33-37-20-21-38-33/h5-7,9-11,14,16-21,30,32,36H,2-4,8,12-13,15,22-25H2,1H3,(H,37,38)(H,39,43)(H,40,42)/t32-/m0/s1
InChIKeyVSANZDQBWANCFI-YTTGMZPUSA-N
XLogP5.31
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide?
The IUPAC name of N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide (CID 10144893) is N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide.
What is the SMILES notation for N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide?
The canonical SMILES for N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide is CN(CCC[C@H](NC(=O)c1ccc(CNCc2ncc[nH]2)cc1)C(=O)NCc1cccc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide?
The InChIKey is VSANZDQBWANCFI-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H44N6O2/c1-41(30-12-3-2-4-13-30)22-8-15-32(35(43)39-24-29-11-7-10-27-9-5-6-14-31(27)29)40-34(42)28-18-16-26(17-19-28)23-36-25-33-37-20-21-38-33/h5-7,9-11,14,16-21,30,32,36H,2-4,8,12-13,15,22-25H2,1H3,(H,37,38)(H,39,43)(H,40,42)/t32-/m0/s1.
What are the key properties of N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide?
N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide has a molecular weight of 580.78 g/mol, XLogP of 5.31, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-5-[cyclohexyl(methyl)amino]-1-(naphthalen-1-ylmethylamino)-1-oxopentan-2-yl]-4-[(1H-imidazol-2-ylmethylamino)methyl]benzamide is sourced from PubChem (CID 10144893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).