but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate

C22H31N5O4S — CID 54418264

IUPACbut-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
SMILESCC=CCOC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C22H31N5O4S/c1-4-5-15-31-21(28)18(11-8-14-25-22(23)24)26-32(29,30)20-13-7-9-16-17(20)10-6-12-19(16)27(2)3/h4-7,9-10,12-13,18,26H,8,11,14-15H2,1-3H3,(H4,23,24,25)/t18-/m0/s1
InChIKeyVYZGKZYGJHKXGB-SFHVURJKSA-N
MW461.59 g/mol
LogP1.73
Rot. Bonds11

About but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate

but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate (PubChem CID 54418264) has the molecular formula C22H31N5O4S and a molecular weight of 461.59 g/mol. Its IUPAC name is but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate.

Molecular Properties

Compound Namebut-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
PubChem CID54418264
Molecular FormulaC22H31N5O4S
Molecular Weight461.59 g/mol
Exact Mass461.21
IUPAC Namebut-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
SMILESCC=CCOC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C22H31N5O4S/c1-4-5-15-31-21(28)18(11-8-14-25-22(23)24)26-32(29,30)20-13-7-9-16-17(20)10-6-12-19(16)27(2)3/h4-7,9-10,12-13,18,26H,8,11,14-15H2,1-3H3,(H4,23,24,25)/t18-/m0/s1
InChIKeyVYZGKZYGJHKXGB-SFHVURJKSA-N
XLogP1.73
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide
CID 155162183
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine
CID 10074781
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
N-[3-[4-[3-(diaminomethylideneamino)propylamino]butylamino]propyl]-6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanamide
CID 70658039
6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyheptanamide
CID 87562715
(2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11456681
tert-butyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3744506
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
methyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(4-fluorophenyl)propanoate
CID 3720343
(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]pyrrolidine-2-carboxamide
CID 18658380

Frequently Asked Questions

What is the IUPAC name of but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate?
The IUPAC name of but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate (CID 54418264) is but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate.
What is the SMILES notation for but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate?
The canonical SMILES for but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate is CC=CCOC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate?
The InChIKey is VYZGKZYGJHKXGB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31N5O4S/c1-4-5-15-31-21(28)18(11-8-14-25-22(23)24)26-32(29,30)20-13-7-9-16-17(20)10-6-12-19(16)27(2)3/h4-7,9-10,12-13,18,26H,8,11,14-15H2,1-3H3,(H4,23,24,25)/t18-/m0/s1.
What are the key properties of but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate?
but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate has a molecular weight of 461.59 g/mol, XLogP of 1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate is sourced from PubChem (CID 54418264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).