diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate

C23H40N2O8S3 — CID 22084267

IUPACdiethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)C1CC(O)(C(SC)(SC)SC)CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H40N2O8S3/c1-10-31-17(27)22(25-14(3)26,18(28)32-11-2)15-12-21(30,23(34-7,35-8)36-9)13-16(15)24-19(29)33-20(4,5)6/h15-16,30H,10-13H2,1-9H3,(H,24,29)(H,25,26)
InChIKeyGJSCSIDKAOMXJL-UHFFFAOYSA-N
MW568.78 g/mol
LogP2.76
Rot. Bonds11

About diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate

diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate (PubChem CID 22084267) has the molecular formula C23H40N2O8S3 and a molecular weight of 568.78 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate
PubChem CID22084267
Molecular FormulaC23H40N2O8S3
Molecular Weight568.78 g/mol
Exact Mass568.19
IUPAC Namediethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate
SMILESCCOC(=O)C(NC(C)=O)(C(=O)OCC)C1CC(O)(C(SC)(SC)SC)CC1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H40N2O8S3/c1-10-31-17(27)22(25-14(3)26,18(28)32-11-2)15-12-21(30,23(34-7,35-8)36-9)13-16(15)24-19(29)33-20(4,5)6/h15-16,30H,10-13H2,1-9H3,(H,24,29)(H,25,26)
InChIKeyGJSCSIDKAOMXJL-UHFFFAOYSA-N
XLogP2.76
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.78
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-2-[(4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]acetic acid
CID 59897238
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
diethyl 2-[4-hydroxy-2-methyl-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate
CID 22084264
tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate
CID 170391498
tert-butyl N-[(1R,6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 58822264
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
ethyl 2-acetamido-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxocyclopentyl]acetate
CID 56981149
diethyl 2-acetamido-2-[(1R,2R)-2-azido-4-oxocyclopentyl]propanedioate
CID 10958749
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
diethyl (2S,3S,4R,5S)-4-acetamido-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexane-1,1-dicarboxylate
CID 90327017

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate (CID 22084267) is diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate is CCOC(=O)C(NC(C)=O)(C(=O)OCC)C1CC(O)(C(SC)(SC)SC)CC1NC(=O)OC(C)(C)C.
What is the InChIKey of diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate?
The InChIKey is GJSCSIDKAOMXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O8S3/c1-10-31-17(27)22(25-14(3)26,18(28)32-11-2)15-12-21(30,23(34-7,35-8)36-9)13-16(15)24-19(29)33-20(4,5)6/h15-16,30H,10-13H2,1-9H3,(H,24,29)(H,25,26).
What are the key properties of diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate?
diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate has a molecular weight of 568.78 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[tris(methylsulfanyl)methyl]cyclopentyl]propanedioate is sourced from PubChem (CID 22084267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).