4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid

C21H28N6O5S — CID 66994465

IUPAC4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
SMILESNC(N)=NCCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C21H28N6O5S/c22-20(23)24-9-3-6-18(19(28)26-10-12-27(13-11-26)21(29)30)25-33(31,32)17-8-7-15-4-1-2-5-16(15)14-17/h1-2,4-5,7-8,14,18,25H,3,6,9-13H2,(H,29,30)(H4,22,23,24)
InChIKeyKJDILFLNJAUYAD-UHFFFAOYSA-N
MW476.56 g/mol
LogP0.36
Rot. Bonds8

About 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid

4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid (PubChem CID 66994465) has the molecular formula C21H28N6O5S and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
PubChem CID66994465
Molecular FormulaC21H28N6O5S
Molecular Weight476.56 g/mol
Exact Mass476.18
IUPAC Name4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid
SMILESNC(N)=NCCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(C(=O)O)CC1
InChIInChI=1S/C21H28N6O5S/c22-20(23)24-9-3-6-18(19(28)26-10-12-27(13-11-26)21(29)30)25-33(31,32)17-8-7-15-4-1-2-5-16(15)14-17/h1-2,4-5,7-8,14,18,25H,3,6,9-13H2,(H,29,30)(H4,22,23,24)
InChIKeyKJDILFLNJAUYAD-UHFFFAOYSA-N
XLogP0.36
TPSA171.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid 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

2-[(4S)-5-[4-(2-chlorophenyl)piperazin-1-yl]-4-[(7-methoxynaphthalen-2-yl)sulfonylamino]-5-oxopentyl]guanidine
CID 14232896
(3S)-3-(naphthalen-2-ylsulfonylamino)-4-oxo-4-piperidin-1-ylbutanoic acid
CID 54460606
[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]amino]-3-phenylpropanoyl]-methylazanium
CID 142225280
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
3-[1-[(2S)-5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]propanoic acid
CID 54096088
2-[5-[4-(2-chloroethyl)piperidin-1-yl]-5-oxo-4-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentyl]guanidine
CID 56999932
2-[4-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperazin-1-yl]ethyl propanoate
CID 70086984
2-[1-[5-(diaminomethylideneamino)-2-[[3-(2-phenylpropan-2-yl)phenyl]sulfonylamino]pentanoyl]piperidin-4-yl]ethanesulfonic acid
CID 23198972
2-[4-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methylsulfonyl]butyl]guanidine
CID 70061997
potassium;ethyl 1-[(2S)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;ethyl 1-[(2S)-5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperidine-4-carboxylate;hydride;methane
CID 169429216
methyl (2S)-5-(diaminomethylideneamino)-2-[(7-methoxynaphthalen-2-yl)sulfonylamino]pentanoate;molecular nitrogen;hydrochloride
CID 86735332
5-(diaminomethylideneamino)-2-(naphthalen-2-ylamino)pentanoic acid
CID 174579623

Frequently Asked Questions

What is the IUPAC name of 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid (CID 66994465) is 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid is NC(N)=NCCCC(NS(=O)(=O)c1ccc2ccccc2c1)C(=O)N1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid?
The InChIKey is KJDILFLNJAUYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O5S/c22-20(23)24-9-3-6-18(19(28)26-10-12-27(13-11-26)21(29)30)25-33(31,32)17-8-7-15-4-1-2-5-16(15)14-17/h1-2,4-5,7-8,14,18,25H,3,6,9-13H2,(H,29,30)(H4,22,23,24).
What are the key properties of 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid?
4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid has a molecular weight of 476.56 g/mol, XLogP of 0.36, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(diaminomethylideneamino)-2-(naphthalen-2-ylsulfonylamino)pentanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 66994465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).