(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid

C21H28N4O3S — CID 155526496

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
SMILESCCC(Cc1ccccc1)c1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s1
InChIInChI=1S/C21H28N4O3S/c1-2-15(13-14-7-4-3-5-8-14)17-10-11-18(29-17)19(26)25-16(20(27)28)9-6-12-24-21(22)23/h3-5,7-8,10-11,15-16H,2,6,9,12-13H2,1H3,(H,25,26)(H,27,28)(H4,22,23,24)/t15?,16-/m0/s1
InChIKeyWCGVNOXIQYDYLH-LYKKTTPLSA-N
MW416.55 g/mol
LogP2.72
Rot. Bonds11

About (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 155526496) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID155526496
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
SMILESCCC(Cc1ccccc1)c1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s1
InChIInChI=1S/C21H28N4O3S/c1-2-15(13-14-7-4-3-5-8-14)17-10-11-18(29-17)19(26)25-16(20(27)28)9-6-12-24-21(22)23/h3-5,7-8,10-11,15-16H,2,6,9,12-13H2,1H3,(H,25,26)(H,27,28)(H4,22,23,24)/t15?,16-/m0/s1
InChIKeyWCGVNOXIQYDYLH-LYKKTTPLSA-N
XLogP2.72
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.72
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'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Pelitrexol
CID 135431074
(S)-2-(5-(Bis(4-chlorophenyl)methyl)-3-methylthiophene-2-carboxamido)-5-guanidinopentanoic acid
CID 145996525
3-{[5-(3-Guanidino-3-oxo-propyl)-thiophene-2-carbonyl]-amino}-3-phenyl-propionic acid
CID 9802663
(5-Benzhydrylthiophene-2-carbonyl)-L-arginine
CID 25156014
(2S)-2-[[5-[2-(2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl)ethyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 135423136
(2S)-3-phenyl-2-[(thiophen-2-yl)formamido]propanoic acid
CID 1536646
LY-309887
CID 135430850
(S)-2-(3-((S)-1-Carboxy-2-(thiophen-2-yl)ethyl)ureido)-6-(4-iodobenzamido)hexanoic acid
CID 46228350
(S)-2-(3-((R)-1-Carboxy-2-(thiophen-2-yl)ethyl)ureido)-6-(4-iodobenzamido)hexanoic acid
CID 46228352
(2S)-2-[[4-[4-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)butyl]thiophene-2-carbonyl]amino]pentanedioic acid
CID 136135845
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid (CID 155526496) is (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid is CCC(Cc1ccccc1)c1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is WCGVNOXIQYDYLH-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-2-15(13-14-7-4-3-5-8-14)17-10-11-18(29-17)19(26)25-16(20(27)28)9-6-12-24-21(22)23/h3-5,7-8,10-11,15-16H,2,6,9,12-13H2,1H3,(H,25,26)(H,27,28)(H4,22,23,24)/t15?,16-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 416.55 g/mol, XLogP of 2.72, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[5-(1-phenylbutan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 155526496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).