N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide

C38H57N5O5S — CID 59991725

IUPACN-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide
SMILESCCCCCCCCCC(=O)NCCCCC(CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(O)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C38H57N5O5S/c1-5-6-7-8-9-10-14-26-36(44)39-27-16-15-21-31(42-38(46)37(45)41-29(2)30-19-12-11-13-20-30)28-40-49(47,48)35-25-18-22-32-33(35)23-17-24-34(32)43(3)4/h11-13,17-20,22-25,29,31,38,40,42,46H,5-10,14-16,21,26-28H2,1-4H3,(H,39,44)(H,41,45)
InChIKeyDARHCQPZXZAMGV-UHFFFAOYSA-N
MW695.97 g/mol
LogP5.77
Rot. Bonds23

About N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide

N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide (PubChem CID 59991725) has the molecular formula C38H57N5O5S and a molecular weight of 695.97 g/mol. Its IUPAC name is N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide.

Molecular Properties

Compound NameN-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide
PubChem CID59991725
Molecular FormulaC38H57N5O5S
Molecular Weight695.97 g/mol
Exact Mass695.41
IUPAC NameN-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide
SMILESCCCCCCCCCC(=O)NCCCCC(CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(O)C(=O)NC(C)c1ccccc1
InChIInChI=1S/C38H57N5O5S/c1-5-6-7-8-9-10-14-26-36(44)39-27-16-15-21-31(42-38(46)37(45)41-29(2)30-19-12-11-13-20-30)28-40-49(47,48)35-25-18-22-32-33(35)23-17-24-34(32)43(3)4/h11-13,17-20,22-25,29,31,38,40,42,46H,5-10,14-16,21,26-28H2,1-4H3,(H,39,44)(H,41,45)
InChIKeyDARHCQPZXZAMGV-UHFFFAOYSA-N
XLogP5.77
TPSA139.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.97
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexyl]tetradecanamide
CID 59386037
6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyheptanamide
CID 87562715
N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
CID 68881212
11-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-(2-hydroxyethoxymethoxy)ethyl]undecanamide
CID 58954547
[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino] undecanoate
CID 57013065
N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
CID 70658039
5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
4-[[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 53496160
2-[(2-aminoacetyl)amino]-N-[2-[[6-amino-1-[[2-[[3-methyl-1-oxo-1-(2-oxopropylamino)pentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]-N'-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]butyl]pentanediamide
CID 123934908
(2S)-2-amino-6-[[(2S)-2-amino-6-[[(2S)-2,6-bis[[(2S)-2,6-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[[(2S)-2-amino-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 71699722
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644

Frequently Asked Questions

What is the IUPAC name of N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide?
The IUPAC name of N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide (CID 59991725) is N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide.
What is the SMILES notation for N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide?
The canonical SMILES for N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide is CCCCCCCCCC(=O)NCCCCC(CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)NC(O)C(=O)NC(C)c1ccccc1.
What is the InChIKey of N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide?
The InChIKey is DARHCQPZXZAMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N5O5S/c1-5-6-7-8-9-10-14-26-36(44)39-27-16-15-21-31(42-38(46)37(45)41-29(2)30-19-12-11-13-20-30)28-40-49(47,48)35-25-18-22-32-33(35)23-17-24-34(32)43(3)4/h11-13,17-20,22-25,29,31,38,40,42,46H,5-10,14-16,21,26-28H2,1-4H3,(H,39,44)(H,41,45).
What are the key properties of N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide?
N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide has a molecular weight of 695.97 g/mol, XLogP of 5.77, 23 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-[[1-hydroxy-2-oxo-2-(1-phenylethylamino)ethyl]amino]hexyl]decanamide is sourced from PubChem (CID 59991725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).