(2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C24H25BrN4O3S — CID 155569071

IUPAC(2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)cc1Br)C(=O)O
InChIInChI=1S/C24H25BrN4O3S/c25-17-14-19(20(15-8-3-1-4-9-15)16-10-5-2-6-11-16)33-21(17)22(30)29-18(23(31)32)12-7-13-28-24(26)27/h1-6,8-11,14,18,20H,7,12-13H2,(H,29,30)(H,31,32)(H4,26,27,28)/t18-/m0/s1
InChIKeyIXSUZWFRISMMDR-SFHVURJKSA-N
MW529.46 g/mol
LogP3.93
Rot. Bonds10

About (2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155569071) has the molecular formula C24H25BrN4O3S and a molecular weight of 529.46 g/mol. Its IUPAC name is (2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID155569071
Molecular FormulaC24H25BrN4O3S
Molecular Weight529.46 g/mol
Exact Mass528.08
IUPAC Name(2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)cc1Br)C(=O)O
InChIInChI=1S/C24H25BrN4O3S/c25-17-14-19(20(15-8-3-1-4-9-15)16-10-5-2-6-11-16)33-21(17)22(30)29-18(23(31)32)12-7-13-28-24(26)27/h1-6,8-11,14,18,20H,7,12-13H2,(H,29,30)(H,31,32)(H4,26,27,28)/t18-/m0/s1
InChIKeyIXSUZWFRISMMDR-SFHVURJKSA-N
XLogP3.93
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 53.93
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

(S)-2-(5-(Bis(4-chlorophenyl)methyl)-3-methylthiophene-2-carboxamido)-5-guanidinopentanoic acid
CID 145996525
(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
(2S)-2-[[5-[bis(4-fluorophenyl)methyl]thiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155535693
(2S)-2-[[5-[bis(4-fluorophenyl)methyl]-3-methylthiophene-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155536326
(2S)-2-[(5-benzhydryl-4-phenylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 155554899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155569071) is (2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1sc(C(c2ccccc2)c2ccccc2)cc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is IXSUZWFRISMMDR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25BrN4O3S/c25-17-14-19(20(15-8-3-1-4-9-15)16-10-5-2-6-11-16)33-21(17)22(30)29-18(23(31)32)12-7-13-28-24(26)27/h1-6,8-11,14,18,20H,7,12-13H2,(H,29,30)(H,31,32)(H4,26,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 529.46 g/mol, XLogP of 3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzhydryl-3-bromothiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155569071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).