(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide

C29H36N6O4S — CID 67615186

IUPAC(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide
SMILESCNS(=O)(=O)Cc1ccc(CN[C@@H](CCCN=C(N)N)C(=O)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H36N6O4S/c1-32-40(38,39)20-22-16-14-21(15-17-22)19-34-25(13-8-18-33-29(30)31)27(36)35-28(37)26(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,14-17,25-26,32,34H,8,13,18-20H2,1H3,(H4,30,31,33)(H,35,36,37)/t25-/m0/s1
InChIKeyYJGKTHFKEMMEBB-VWLOTQADSA-N
MW564.71 g/mol
LogP1.72
Rot. Bonds14

About (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide

(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide (PubChem CID 67615186) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide
PubChem CID67615186
Molecular FormulaC29H36N6O4S
Molecular Weight564.71 g/mol
Exact Mass564.25
IUPAC Name(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide
SMILESCNS(=O)(=O)Cc1ccc(CN[C@@H](CCCN=C(N)N)C(=O)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H36N6O4S/c1-32-40(38,39)20-22-16-14-21(15-17-22)19-34-25(13-8-18-33-29(30)31)27(36)35-28(37)26(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,14-17,25-26,32,34H,8,13,18-20H2,1H3,(H4,30,31,33)(H,35,36,37)/t25-/m0/s1
InChIKeyYJGKTHFKEMMEBB-VWLOTQADSA-N
XLogP1.72
TPSA168.77 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.71
LogP ≤ 51.72
H-Bond Donors ≤ 55
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'}

Analyze (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide 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

(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-(2,2-diphenylethylamino)pentanamide
CID 54186438
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 69129765
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide
CID 67615104
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 122705981
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
CID 102509163
2-(benzylamino)-5-(diaminomethylideneamino)-N-naphthalen-1-ylpentanamide
CID 175342859
(2S)-2-[[2-[[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10437320
N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide
CID 67994458
2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
CID 54005681
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-methyl-N-(2-phenylethyl)pentanamide
CID 70280595
(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate
CID 86755749

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide (CID 67615186) is (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide is CNS(=O)(=O)Cc1ccc(CN[C@@H](CCCN=C(N)N)C(=O)NC(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide?
The InChIKey is YJGKTHFKEMMEBB-VWLOTQADSA-N. The full InChI is InChI=1S/C29H36N6O4S/c1-32-40(38,39)20-22-16-14-21(15-17-22)19-34-25(13-8-18-33-29(30)31)27(36)35-28(37)26(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-7,9-12,14-17,25-26,32,34H,8,13,18-20H2,1H3,(H4,30,31,33)(H,35,36,37)/t25-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide?
(2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide has a molecular weight of 564.71 g/mol, XLogP of 1.72, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-N-(2,2-diphenylacetyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methylamino]pentanamide is sourced from PubChem (CID 67615186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).