(2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid

C21H26N4O3S — CID 155563876

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid
SMILESCC(C)=C(c1ccccc1)c1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s1
InChIInChI=1S/C21H26N4O3S/c1-13(2)18(14-7-4-3-5-8-14)16-10-11-17(29-16)19(26)25-15(20(27)28)9-6-12-24-21(22)23/h3-5,7-8,10-11,15H,6,9,12H2,1-2H3,(H,25,26)(H,27,28)(H4,22,23,24)/t15-/m0/s1
InChIKeyKNDPNDAWTWQKIL-HNNXBMFYSA-N
MW414.53 g/mol
LogP2.83
Rot. Bonds9

About (2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 155563876) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID155563876
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid
SMILESCC(C)=C(c1ccccc1)c1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s1
InChIInChI=1S/C21H26N4O3S/c1-13(2)18(14-7-4-3-5-8-14)16-10-11-17(29-16)19(26)25-15(20(27)28)9-6-12-24-21(22)23/h3-5,7-8,10-11,15H,6,9,12H2,1-2H3,(H,25,26)(H,27,28)(H4,22,23,24)/t15-/m0/s1
InChIKeyKNDPNDAWTWQKIL-HNNXBMFYSA-N
XLogP2.83
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.83
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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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid (CID 155563876) is (2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid is CC(C)=C(c1ccccc1)c1ccc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)s1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is KNDPNDAWTWQKIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-13(2)18(14-7-4-3-5-8-14)16-10-11-17(29-16)19(26)25-15(20(27)28)9-6-12-24-21(22)23/h3-5,7-8,10-11,15H,6,9,12H2,1-2H3,(H,25,26)(H,27,28)(H4,22,23,24)/t15-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[5-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 414.53 g/mol, XLogP of 2.83, 9 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-(2-methyl-1-phenylprop-1-enyl)thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 155563876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).