2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide

C20H27N7O5S2 — CID 75029597

IUPAC2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide
SMILESCN(CC(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)C(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H27N7O5S2/c1-27(17(29)12-25-34(31,32)14-6-3-2-4-7-14)13-16(28)26-15(8-5-9-24-20(21)22)18(30)19-23-10-11-33-19/h2-4,6-7,10-11,15,25H,5,8-9,12-13H2,1H3,(H,26,28)(H4,21,22,24)
InChIKeyGJNJUHMPYZAMBU-UHFFFAOYSA-N
MW509.61 g/mol
LogP-0.70
Rot. Bonds13

About 2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide

2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide (PubChem CID 75029597) has the molecular formula C20H27N7O5S2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide
PubChem CID75029597
Molecular FormulaC20H27N7O5S2
Molecular Weight509.61 g/mol
Exact Mass509.15
IUPAC Name2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide
SMILESCN(CC(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)C(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H27N7O5S2/c1-27(17(29)12-25-34(31,32)14-6-3-2-4-7-14)13-16(28)26-15(8-5-9-24-20(21)22)18(30)19-23-10-11-33-19/h2-4,6-7,10-11,15,25H,5,8-9,12-13H2,1H3,(H,26,28)(H4,21,22,24)
InChIKeyGJNJUHMPYZAMBU-UHFFFAOYSA-N
XLogP-0.70
TPSA189.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 5-0.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

(2R)-2-(Benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]pentanamide
CID 9916876
2-((R)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-piperazin-1-yl)-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 10394183
2-((S)-3-Benzyl-2-oxo-4-phenylmethanesulfonyl-piperazin-1-yl)-N-[(S)-4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376259
3-((R)-4-{[(S)-4-Guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-methyl}-3-oxo-1-phenylmethanesulfonyl-piperazin-2-yl)-propionic acid methyl ester
CID 44376264
Ac-Lys-Gln-Phe-Arg-thiazol-2-yl
CID 118721645
PhSO2-Gly-(Me-Gly)-Arg-(2-thiazole)
CID 44453269
(2S)-N-[5-carbamimidamido-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646603
(2R)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-(2-phenylethylsulfonylamino)pentanamide
CID 9939021
BnSO2-D-Arg-Gly-D-Arg-thiazol-2-yl
CID 44375987
2-[4-(4-Bromo-benzenesulfonyl)-2-oxo-piperazin-1-yl]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376029
N-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoyl)-2-[(R)-4-guanidino-1-(thiazole-2-carbonyl)-butylamino]-acetamide
CID 44376258
2-[4-(3,4-Dichloro-benzenesulfonyl)-2-oxo-piperazin-1-yl]-N-[4-guanidino-1-(thiazole-2-carbonyl)-butyl]-acetamide
CID 44376326

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide?
The IUPAC name of 2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide (CID 75029597) is 2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide is CN(CC(=O)NC(CCCN=C(N)N)C(=O)c1nccs1)C(=O)CNS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide?
The InChIKey is GJNJUHMPYZAMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O5S2/c1-27(17(29)12-25-34(31,32)14-6-3-2-4-7-14)13-16(28)26-15(8-5-9-24-20(21)22)18(30)19-23-10-11-33-19/h2-4,6-7,10-11,15,25H,5,8-9,12-13H2,1H3,(H,26,28)(H4,21,22,24).
What are the key properties of 2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide?
2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide has a molecular weight of 509.61 g/mol, XLogP of -0.70, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-[2-[[5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-N-methylacetamide is sourced from PubChem (CID 75029597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).