(2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

C19H32N6O5S — CID 126658553

IUPAC(2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cs1
InChIInChI=1S/C19H32N6O5S/c1-10(2)13(25-18(29)30-19(3,4)5)15-24-12(9-31-15)14(26)23-11(16(27)28)7-6-8-22-17(20)21/h9-11,13H,6-8H2,1-5H3,(H,23,26)(H,25,29)(H,27,28)(H4,20,21,22)/t11-,13?/m0/s1
InChIKeyIQHPEDJHMODHSG-AMGKYWFPSA-N
MW456.57 g/mol
LogP1.60
Rot. Bonds10

About (2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (PubChem CID 126658553) has the molecular formula C19H32N6O5S and a molecular weight of 456.57 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
PubChem CID126658553
Molecular FormulaC19H32N6O5S
Molecular Weight456.57 g/mol
Exact Mass456.22
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
SMILESCC(C)C(NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cs1
InChIInChI=1S/C19H32N6O5S/c1-10(2)13(25-18(29)30-19(3,4)5)15-24-12(9-31-15)14(26)23-11(16(27)28)7-6-8-22-17(20)21/h9-11,13H,6-8H2,1-5H3,(H,23,26)(H,25,29)(H,27,28)(H4,20,21,22)/t11-,13?/m0/s1
InChIKeyIQHPEDJHMODHSG-AMGKYWFPSA-N
XLogP1.60
TPSA182.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid (CID 126658553) is (2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is CC(C)C(NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)cs1.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
The InChIKey is IQHPEDJHMODHSG-AMGKYWFPSA-N. The full InChI is InChI=1S/C19H32N6O5S/c1-10(2)13(25-18(29)30-19(3,4)5)15-24-12(9-31-15)14(26)23-11(16(27)28)7-6-8-22-17(20)21/h9-11,13H,6-8H2,1-5H3,(H,23,26)(H,25,29)(H,27,28)(H4,20,21,22)/t11-,13?/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid has a molecular weight of 456.57 g/mol, XLogP of 1.60, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[[2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 126658553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).