(2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid

C22H24Cl2F3N5O6S — CID 54483030

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N(NCc1ccc(Cl)c(Cl)c1)C(=O)CS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24Cl2F3N5O6S/c23-16-8-3-13(10-17(16)24)11-31-32(18(20(34)35)2-1-9-30-21(28)29)19(33)12-39(36,37)15-6-4-14(5-7-15)38-22(25,26)27/h3-8,10,18,31H,1-2,9,11-12H2,(H,34,35)(H4,28,29,30)/t18-/m0/s1
InChIKeyXQIVJHARGKFELR-SFHVURJKSA-N
MW614.43 g/mol
LogP2.71
Rot. Bonds13

About (2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid (PubChem CID 54483030) has the molecular formula C22H24Cl2F3N5O6S and a molecular weight of 614.43 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid
PubChem CID54483030
Molecular FormulaC22H24Cl2F3N5O6S
Molecular Weight614.43 g/mol
Exact Mass613.08
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@@H](C(=O)O)N(NCc1ccc(Cl)c(Cl)c1)C(=O)CS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H24Cl2F3N5O6S/c23-16-8-3-13(10-17(16)24)11-31-32(18(20(34)35)2-1-9-30-21(28)29)19(33)12-39(36,37)15-6-4-14(5-7-15)38-22(25,26)27/h3-8,10,18,31H,1-2,9,11-12H2,(H,34,35)(H4,28,29,30)/t18-/m0/s1
InChIKeyXQIVJHARGKFELR-SFHVURJKSA-N
XLogP2.71
TPSA177.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.43
LogP ≤ 52.71
H-Bond Donors ≤ 54
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid (CID 54483030) is (2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid is NC(N)=NCCC[C@@H](C(=O)O)N(NCc1ccc(Cl)c(Cl)c1)C(=O)CS(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid?
The InChIKey is XQIVJHARGKFELR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24Cl2F3N5O6S/c23-16-8-3-13(10-17(16)24)11-31-32(18(20(34)35)2-1-9-30-21(28)29)19(33)12-39(36,37)15-6-4-14(5-7-15)38-22(25,26)27/h3-8,10,18,31H,1-2,9,11-12H2,(H,34,35)(H4,28,29,30)/t18-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid has a molecular weight of 614.43 g/mol, XLogP of 2.71, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid is sourced from PubChem (CID 54483030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).