methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate

C26H42N4O6S2 — CID 170970282

IUPACmethyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate
SMILESC=C(NC(=O)c1csc(CCC)n1)C(=O)NC(=C)C(=O)OC.CCCC(CCC)COC(=O)NCCCS
InChIInChI=1S/C14H17N3O4S.C12H25NO2S/c1-5-6-11-17-10(7-22-11)13(19)15-8(2)12(18)16-9(3)14(20)21-4;1-3-6-11(7-4-2)10-15-12(14)13-8-5-9-16/h7H,2-3,5-6H2,1,4H3,(H,15,19)(H,16,18);11,16H,3-10H2,1-2H3,(H,13,14)
InChIKeyQUAWGGLZMMGYRY-UHFFFAOYSA-N
MW570.78 g/mol
LogP4.39
Rot. Bonds16

About methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate

methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate (PubChem CID 170970282) has the molecular formula C26H42N4O6S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate
PubChem CID170970282
Molecular FormulaC26H42N4O6S2
Molecular Weight570.78 g/mol
Exact Mass570.25
IUPAC Namemethyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate
SMILESC=C(NC(=O)c1csc(CCC)n1)C(=O)NC(=C)C(=O)OC.CCCC(CCC)COC(=O)NCCCS
InChIInChI=1S/C14H17N3O4S.C12H25NO2S/c1-5-6-11-17-10(7-22-11)13(19)15-8(2)12(18)16-9(3)14(20)21-4;1-3-6-11(7-4-2)10-15-12(14)13-8-5-9-16/h7H,2-3,5-6H2,1,4H3,(H,15,19)(H,16,18);11,16H,3-10H2,1-2H3,(H,13,14)
InChIKeyQUAWGGLZMMGYRY-UHFFFAOYSA-N
XLogP4.39
TPSA135.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.78
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate 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 methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate?
The IUPAC name of methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate (CID 170970282) is methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate.
What is the SMILES notation for methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate?
The canonical SMILES for methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate is C=C(NC(=O)c1csc(CCC)n1)C(=O)NC(=C)C(=O)OC.CCCC(CCC)COC(=O)NCCCS.
What is the InChIKey of methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate?
The InChIKey is QUAWGGLZMMGYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S.C12H25NO2S/c1-5-6-11-17-10(7-22-11)13(19)15-8(2)12(18)16-9(3)14(20)21-4;1-3-6-11(7-4-2)10-15-12(14)13-8-5-9-16/h7H,2-3,5-6H2,1,4H3,(H,15,19)(H,16,18);11,16H,3-10H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate?
methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate has a molecular weight of 570.78 g/mol, XLogP of 4.39, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-propyl-1,3-thiazole-4-carbonyl)amino]prop-2-enoylamino]prop-2-enoate;2-propylpentyl N-(3-sulfanylpropyl)carbamate is sourced from PubChem (CID 170970282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).