dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

C28H38N4O9S — CID 175968129

IUPACdimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCOC(=O)C(C(=O)OC)C1CCC(=O)C1.Cc1cc(CC(=O)Nc2ncc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)s2)on1
InChIInChI=1S/C18H24N4O4S.C10H14O5/c1-10(2)20-18(24)25-13-5-4-12(7-13)15-9-19-17(27-15)21-16(23)8-14-6-11(3)22-26-14;1-14-9(12)8(10(13)15-2)6-3-4-7(11)5-6/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,20,24)(H,19,21,23);6,8H,3-5H2,1-2H3/t12-,13+;/m0./s1
InChIKeyLTXGGHZEMZPQTE-JHEYCYPBSA-N
MW606.70 g/mol
LogP3.71
Rot. Bonds9

About dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate

dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (PubChem CID 175968129) has the molecular formula C28H38N4O9S and a molecular weight of 606.70 g/mol. Its IUPAC name is dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Namedimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
PubChem CID175968129
Molecular FormulaC28H38N4O9S
Molecular Weight606.70 g/mol
Exact Mass606.24
IUPAC Namedimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate
SMILESCOC(=O)C(C(=O)OC)C1CCC(=O)C1.Cc1cc(CC(=O)Nc2ncc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)s2)on1
InChIInChI=1S/C18H24N4O4S.C10H14O5/c1-10(2)20-18(24)25-13-5-4-12(7-13)15-9-19-17(27-15)21-16(23)8-14-6-11(3)22-26-14;1-14-9(12)8(10(13)15-2)6-3-4-7(11)5-6/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,20,24)(H,19,21,23);6,8H,3-5H2,1-2H3/t12-,13+;/m0./s1
InChIKeyLTXGGHZEMZPQTE-JHEYCYPBSA-N
XLogP3.71
TPSA176.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.70
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate 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 dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The IUPAC name of dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate (CID 175968129) is dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate.
What is the SMILES notation for dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The canonical SMILES for dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is COC(=O)C(C(=O)OC)C1CCC(=O)C1.Cc1cc(CC(=O)Nc2ncc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)s2)on1.
What is the InChIKey of dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
The InChIKey is LTXGGHZEMZPQTE-JHEYCYPBSA-N. The full InChI is InChI=1S/C18H24N4O4S.C10H14O5/c1-10(2)20-18(24)25-13-5-4-12(7-13)15-9-19-17(27-15)21-16(23)8-14-6-11(3)22-26-14;1-14-9(12)8(10(13)15-2)6-3-4-7(11)5-6/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,20,24)(H,19,21,23);6,8H,3-5H2,1-2H3/t12-,13+;/m0./s1.
What are the key properties of dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate?
dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate has a molecular weight of 606.70 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-oxocyclopentyl)propanedioate;[(1R,3S)-3-[2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1,3-thiazol-5-yl]cyclopentyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 175968129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).