N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide

C34H49N5O6S2 — CID 101229416

IUPACN-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide
SMILESC=CCCCCNC(=O)CCSC1CC(=O)N(CCCC(=O)NCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)C1=O
InChIInChI=1S/C34H49N5O6S2/c1-4-5-6-8-20-36-32(41)19-24-46-29-25-33(42)39(34(29)43)23-13-18-31(40)35-21-9-7-10-22-37-47(44,45)30-17-12-14-26-27(30)15-11-16-28(26)38(2)3/h4,11-12,14-17,29,37H,1,5-10,13,18-25H2,2-3H3,(H,35,40)(H,36,41)
InChIKeyNJGQQHOFCKOWHB-UHFFFAOYSA-N
MW687.93 g/mol
LogP3.97
Rot. Bonds22

About N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide

N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide (PubChem CID 101229416) has the molecular formula C34H49N5O6S2 and a molecular weight of 687.93 g/mol. Its IUPAC name is N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide.

Molecular Properties

Compound NameN-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide
PubChem CID101229416
Molecular FormulaC34H49N5O6S2
Molecular Weight687.93 g/mol
Exact Mass687.31
IUPAC NameN-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide
SMILESC=CCCCCNC(=O)CCSC1CC(=O)N(CCCC(=O)NCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)C1=O
InChIInChI=1S/C34H49N5O6S2/c1-4-5-6-8-20-36-32(41)19-24-46-29-25-33(42)39(34(29)43)23-13-18-31(40)35-21-9-7-10-22-37-47(44,45)30-17-12-14-26-27(30)15-11-16-28(26)38(2)3/h4,11-12,14-17,29,37H,1,5-10,13,18-25H2,2-3H3,(H,35,40)(H,36,41)
InChIKeyNJGQQHOFCKOWHB-UHFFFAOYSA-N
XLogP3.97
TPSA144.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.93
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(dimethylamino)-N-[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexyl]naphthalene-1-sulfonamide
CID 14008934
N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
CID 70658039
4-[[6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 53496160
11-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-[2-(2-hydroxyethoxymethoxy)ethyl]undecanamide
CID 58954547
3-[1-[3-[3-(2-carboxyethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-5-[2-[2-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 101440511
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
5-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-1-sulfonamide
CID 10287154
N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-1-methyltriazole-4-carboxamide
CID 59828197
N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
CID 68881212
N-(4-aminobutyl)-5-(dimethylamino)naphthalene-1-sulfonamide
CID 14656966
N-[3-(8-aminooctylamino)propyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 58260368
5-(dimethylamino)-N-[6-[(3S,4R,5R)-3-fluoro-4,5-dihydroxy-3-(hydroxymethyl)piperidin-1-yl]hexyl]naphthalene-1-sulfonamide
CID 132555044

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide?
The IUPAC name of N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide (CID 101229416) is N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide.
What is the SMILES notation for N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide?
The canonical SMILES for N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide is C=CCCCCNC(=O)CCSC1CC(=O)N(CCCC(=O)NCCCCCNS(=O)(=O)c2cccc3c(N(C)C)cccc23)C1=O.
What is the InChIKey of N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide?
The InChIKey is NJGQQHOFCKOWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O6S2/c1-4-5-6-8-20-36-32(41)19-24-46-29-25-33(42)39(34(29)43)23-13-18-31(40)35-21-9-7-10-22-37-47(44,45)30-17-12-14-26-27(30)15-11-16-28(26)38(2)3/h4,11-12,14-17,29,37H,1,5-10,13,18-25H2,2-3H3,(H,35,40)(H,36,41).
What are the key properties of N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide?
N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide has a molecular weight of 687.93 g/mol, XLogP of 3.97, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentyl]-4-[3-[3-(hex-5-enylamino)-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanamide is sourced from PubChem (CID 101229416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).