(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide

C27H32N6O4S — CID 69129765

IUPAC(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
SMILESNC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H32N6O4S/c28-27(29)31-17-7-12-23(25(34)32-18-19-13-15-22(16-14-19)38(30,36)37)33-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24H,7,12,17-18H2,(H,32,34)(H,33,35)(H4,28,29,31)(H2,30,36,37)/t23-/m1/s1
InChIKeyFXNVMVSAARLYPR-HSZRJFAPSA-N
MW536.66 g/mol
LogP1.32
Rot. Bonds12

About (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide (PubChem CID 69129765) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide.

Molecular Properties

Compound Name(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
PubChem CID69129765
Molecular FormulaC27H32N6O4S
Molecular Weight536.66 g/mol
Exact Mass536.22
IUPAC Name(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide
SMILESNC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C27H32N6O4S/c28-27(29)31-17-7-12-23(25(34)32-18-19-13-15-22(16-14-19)38(30,36)37)33-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24H,7,12,17-18H2,(H,32,34)(H,33,35)(H4,28,29,31)(H2,30,36,37)/t23-/m1/s1
InChIKeyFXNVMVSAARLYPR-HSZRJFAPSA-N
XLogP1.32
TPSA182.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 51.32
H-Bond Donors ≤ 55
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'}

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Related Compounds

(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 122705981
2-[[(2S)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]acetic acid
CID 54005681
(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide acetate
CID 86755749
acetic acid;(2R)-N-[[4-[[[amino-(cyanoamino)methylidene]amino]methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 162328795
acetic acid;(2R)-5-(diaminomethylideneamino)-N-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 161297647
5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 18357243
(2R)-5-(diaminomethylideneamino)-N-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-[(2,2-diphenylacetyl)amino]pentanamide
CID 175613933
(2R)-N-[[4-[(carbamoylamino)methyl]phenyl]methyl]-5-(diaminomethylideneamino)-2-[(2-oxo-3,3-diphenylpropyl)amino]pentanamide
CID 67615104
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(1S)-1-phenylethyl]pentanamide
CID 102509163
(2R)-5-[[amino-[2-[(2,2-diphenylacetyl)amino]ethylcarbamoylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
CID 162648914
methyl N-[N'-[4-[(2,2-diphenylacetyl)amino]-5-[(4-methylphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 54293234
methyl N-[N'-[(4R)-4-[(2,2-diphenylacetyl)amino]-5-[(4-hydroxyphenyl)methylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 15338882

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide?
The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide (CID 69129765) is (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide.
What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide?
The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide is NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide?
The InChIKey is FXNVMVSAARLYPR-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H32N6O4S/c28-27(29)31-17-7-12-23(25(34)32-18-19-13-15-22(16-14-19)38(30,36)37)33-26(35)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,13-16,23-24H,7,12,17-18H2,(H,32,34)(H,33,35)(H4,28,29,31)(H2,30,36,37)/t23-/m1/s1.
What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide?
(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide has a molecular weight of 536.66 g/mol, XLogP of 1.32, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]-N-[(4-sulfamoylphenyl)methyl]pentanamide is sourced from PubChem (CID 69129765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).