(2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid

C26H30N4O3S — CID 155558856

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(Cc2ccccc2)Cc2ccccc2)s1)C(=O)O
InChIInChI=1S/C26H30N4O3S/c27-26(28)29-15-7-12-21(25(32)33)30-24(31)23-14-13-22(34-23)20(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-6,8-11,13-14,20-21H,7,12,15-17H2,(H,30,31)(H,32,33)(H4,27,28,29)/t21-/m0/s1
InChIKeyFHANYSYADPRXLB-NRFANRHFSA-N
MW478.62 g/mol
LogP3.55
Rot. Bonds12

About (2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 155558856) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
PubChem CID155558856
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccc(C(Cc2ccccc2)Cc2ccccc2)s1)C(=O)O
InChIInChI=1S/C26H30N4O3S/c27-26(28)29-15-7-12-21(25(32)33)30-24(31)23-14-13-22(34-23)20(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-6,8-11,13-14,20-21H,7,12,15-17H2,(H,30,31)(H,32,33)(H4,27,28,29)/t21-/m0/s1
InChIKeyFHANYSYADPRXLB-NRFANRHFSA-N
XLogP3.55
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.55
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-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid (CID 155558856) is (2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)c1ccc(C(Cc2ccccc2)Cc2ccccc2)s1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid?
The InChIKey is FHANYSYADPRXLB-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N4O3S/c27-26(28)29-15-7-12-21(25(32)33)30-24(31)23-14-13-22(34-23)20(16-18-8-3-1-4-9-18)17-19-10-5-2-6-11-19/h1-6,8-11,13-14,20-21H,7,12,15-17H2,(H,30,31)(H,32,33)(H4,27,28,29)/t21-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[5-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 478.62 g/mol, XLogP of 3.55, 12 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-(1,3-diphenylpropan-2-yl)thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 155558856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).