(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide

C22H26F3N7O6S — CID 10210148

IUPAC(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26F3N7O6S/c23-22(24,25)14-8-9-18(17(12-14)32(35)36)39(37,38)31-15(7-4-10-29-21(27)28)20(34)30-16(19(26)33)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,15-16,31H,4,7,10-11H2,(H2,26,33)(H,30,34)(H4,27,28,29)/t15-,16-/m0/s1
InChIKeyJHCHSFSBQYFVRS-HOTGVXAUSA-N
MW573.55 g/mol
LogP0.53
Rot. Bonds13

About (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide

(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide (PubChem CID 10210148) has the molecular formula C22H26F3N7O6S and a molecular weight of 573.55 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
PubChem CID10210148
Molecular FormulaC22H26F3N7O6S
Molecular Weight573.55 g/mol
Exact Mass573.16
IUPAC Name(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C22H26F3N7O6S/c23-22(24,25)14-8-9-18(17(12-14)32(35)36)39(37,38)31-15(7-4-10-29-21(27)28)20(34)30-16(19(26)33)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,15-16,31H,4,7,10-11H2,(H2,26,33)(H,30,34)(H4,27,28,29)/t15-,16-/m0/s1
InChIKeyJHCHSFSBQYFVRS-HOTGVXAUSA-N
XLogP0.53
TPSA225.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.55
LogP ≤ 50.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide (CID 10210148) is (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
The InChIKey is JHCHSFSBQYFVRS-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26F3N7O6S/c23-22(24,25)14-8-9-18(17(12-14)32(35)36)39(37,38)31-15(7-4-10-29-21(27)28)20(34)30-16(19(26)33)11-13-5-2-1-3-6-13/h1-3,5-6,8-9,12,15-16,31H,4,7,10-11H2,(H2,26,33)(H,30,34)(H4,27,28,29)/t15-,16-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide?
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide has a molecular weight of 573.55 g/mol, XLogP of 0.53, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[[2-nitro-4-(trifluoromethyl)phenyl]sulfonylamino]pentanamide is sourced from PubChem (CID 10210148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).