(2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

C18H22N4O3S — CID 155513738

IUPAC(2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(Cc2ccccc2)s1)C(=O)O
InChIInChI=1S/C18H22N4O3S/c19-18(20)21-10-4-7-14(17(24)25)22-16(23)15-9-8-13(26-15)11-12-5-2-1-3-6-12/h1-3,5-6,8-9,14H,4,7,10-11H2,(H,22,23)(H,24,25)(H4,19,20,21)/t14-/m0/s1
InChIKeyPZNQTKBSKPFQBQ-AWEZNQCLSA-N
MW374.47 g/mol
LogP1.58
Rot. Bonds9

About (2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155513738) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is (2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID155513738
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name(2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(Cc2ccccc2)s1)C(=O)O
InChIInChI=1S/C18H22N4O3S/c19-18(20)21-10-4-7-14(17(24)25)22-16(23)15-9-8-13(26-15)11-12-5-2-1-3-6-12/h1-3,5-6,8-9,14H,4,7,10-11H2,(H,22,23)(H,24,25)(H4,19,20,21)/t14-/m0/s1
InChIKeyPZNQTKBSKPFQBQ-AWEZNQCLSA-N
XLogP1.58
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.58
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)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155513738) is (2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1ccc(Cc2ccccc2)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is PZNQTKBSKPFQBQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N4O3S/c19-18(20)21-10-4-7-14(17(24)25)22-16(23)15-9-8-13(26-15)11-12-5-2-1-3-6-12/h1-3,5-6,8-9,14H,4,7,10-11H2,(H,22,23)(H,24,25)(H4,19,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 374.47 g/mol, XLogP of 1.58, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-benzylthiophene-2-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155513738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).