(2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C24H24F2N4O3S — CID 155535693

IUPAC(2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccc(F)cc2)c2ccc(F)cc2)s1)C(=O)O
InChIInChI=1S/C24H24F2N4O3S/c25-16-7-3-14(4-8-16)21(15-5-9-17(26)10-6-15)19-11-12-20(34-19)22(31)30-18(23(32)33)2-1-13-29-24(27)28/h3-12,18,21H,1-2,13H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m0/s1
InChIKeyVHZGFYQOILWALP-SFHVURJKSA-N
MW486.54 g/mol
LogP3.44
Rot. Bonds10

About (2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155535693) has the molecular formula C24H24F2N4O3S and a molecular weight of 486.54 g/mol. Its IUPAC name is (2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID155535693
Molecular FormulaC24H24F2N4O3S
Molecular Weight486.54 g/mol
Exact Mass486.15
IUPAC Name(2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccc(F)cc2)c2ccc(F)cc2)s1)C(=O)O
InChIInChI=1S/C24H24F2N4O3S/c25-16-7-3-14(4-8-16)21(15-5-9-17(26)10-6-15)19-11-12-20(34-19)22(31)30-18(23(32)33)2-1-13-29-24(27)28/h3-12,18,21H,1-2,13H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m0/s1
InChIKeyVHZGFYQOILWALP-SFHVURJKSA-N
XLogP3.44
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N~2~-[4-(4-Phenylthiophen-2-Yl)benzoyl]-L-Alpha-Glutamine
CID 57336496
(S)-2-(5-(Bis(4-chlorophenyl)methyl)-3-methylthiophene-2-carboxamido)-5-guanidinopentanoic acid
CID 145996525
(2S)-2-(benzenesulfonamido)-3-[[5-[2-[(diaminomethylideneamino)methyl]phenyl]thiophene-2-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 44364845
3-(3,5-Difluoro-phenyl)-3-{[5-(3-guanidino-3-oxo-propyl)-thiophene-2-carbonyl]-amino}-propionic acid
CID 9869048
(5-Benzhydrylthiophene-2-carbonyl)-L-arginine
CID 25156014
(2S)-2-[[5-[cyclohexyl(phenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155510486
(2S)-2-[[5-[bis(3-chlorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155518058
(2S)-5-(diaminomethylideneamino)-2-[[5-[naphthalen-2-yl(phenyl)methyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 155525092
(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
CID 155526496
(2S)-2-[[5-[bis(3-chlorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155527368
(2S)-2-[(5-benzhydryl-3-methylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155534696
(5-Benzhydryl-4-methylthiophene-2-carbonyl)-L-arginine
CID 155535683

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155535693) is (2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1ccc(C(c2ccc(F)cc2)c2ccc(F)cc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is VHZGFYQOILWALP-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24F2N4O3S/c25-16-7-3-14(4-8-16)21(15-5-9-17(26)10-6-15)19-11-12-20(34-19)22(31)30-18(23(32)33)2-1-13-29-24(27)28/h3-12,18,21H,1-2,13H2,(H,30,31)(H,32,33)(H4,27,28,29)/t18-/m0/s1.
What are the key properties of (2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 486.54 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155535693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).