N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide

C28H34N4O4S — CID 21339392

IUPACN-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
SMILESCC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)NC(C#N)COCc1ccccc1
InChIInChI=1S/C28H34N4O4S/c1-20(2)16-25(28(33)30-22(17-29)19-36-18-21-10-6-5-7-11-21)31-37(34,35)27-15-9-12-23-24(27)13-8-14-26(23)32(3)4/h5-15,20,22,25,31H,16,18-19H2,1-4H3,(H,30,33)
InChIKeyJRXNQBLDFBAESQ-UHFFFAOYSA-N
MW522.67 g/mol
LogP3.82
Rot. Bonds12

About N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide

N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide (PubChem CID 21339392) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide.

Molecular Properties

Compound NameN-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
PubChem CID21339392
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC NameN-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
SMILESCC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)NC(C#N)COCc1ccccc1
InChIInChI=1S/C28H34N4O4S/c1-20(2)16-25(28(33)30-22(17-29)19-36-18-21-10-6-5-7-11-21)31-37(34,35)27-15-9-12-23-24(27)13-8-14-26(23)32(3)4/h5-15,20,22,25,31H,16,18-19H2,1-4H3,(H,30,33)
InChIKeyJRXNQBLDFBAESQ-UHFFFAOYSA-N
XLogP3.82
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
CID 59891497
(2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
CID 10995141
benzyl N-[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 23648421
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanamide
CID 102509107
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] N-benzylcarbamate
CID 10159329
[(2S)-1-[[(1R)-1-cyano-2-phenylmethoxyethyl]amino]-4-methyl-1-oxopentan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 10138663
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
(2S)-2-[[(2S)-4-carboxy-2-[[(2R)-2-[[(2S)-4-carboxy-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]pentanedioic acid
CID 101017269
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
[1-[(1-cyano-2-phenylmethoxyethyl)amino]-4-methyl-1-oxopentan-2-yl] naphthalene-2-carboxylate
CID 23589346
methyl 2-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 44588145

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide?
The IUPAC name of N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide (CID 21339392) is N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide.
What is the SMILES notation for N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide?
The canonical SMILES for N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide is CC(C)CC(NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)NC(C#N)COCc1ccccc1.
What is the InChIKey of N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide?
The InChIKey is JRXNQBLDFBAESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-20(2)16-25(28(33)30-22(17-29)19-36-18-21-10-6-5-7-11-21)31-37(34,35)27-15-9-12-23-24(27)13-8-14-26(23)32(3)4/h5-15,20,22,25,31H,16,18-19H2,1-4H3,(H,30,33).
What are the key properties of N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide?
N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide has a molecular weight of 522.67 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-2-phenylmethoxyethyl)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide is sourced from PubChem (CID 21339392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).