cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate

C22H30N2O6 — CID 11258616

IUPACcis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H](C[C@H]1CCC[C@]1(NC(C)=O)C(=O)OC)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C22H30N2O6/c1-15(25)23-22(21(28)30-4)12-8-11-18(22)13-19(20(27)29-3)24(16(2)26)14-17-9-6-5-7-10-17/h5-7,9-10,18-19H,8,11-14H2,1-4H3,(H,23,25)/t18-,19-,22-/m1/s1
InChIKeyKBIHDQDGYIVRAL-WOIUINJBSA-N
MW418.49 g/mol
LogP1.81
Rot. Bonds8

About cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate

cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate (PubChem CID 11258616) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate
PubChem CID11258616
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Namecis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@@H](C[C@H]1CCC[C@]1(NC(C)=O)C(=O)OC)N(Cc1ccccc1)C(C)=O
InChIInChI=1S/C22H30N2O6/c1-15(25)23-22(21(28)30-4)12-8-11-18(22)13-19(20(27)29-3)24(16(2)26)14-17-9-6-5-7-10-17/h5-7,9-10,18-19H,8,11-14H2,1-4H3,(H,23,25)/t18-,19-,22-/m1/s1
InChIKeyKBIHDQDGYIVRAL-WOIUINJBSA-N
XLogP1.81
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-[acetyl(benzyl)amino]propanoate
CID 75437880
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
methyl (2R,3S,4R,4aR,8R,8aS)-8-acetamido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,4a,5,6,7,8a-octahydrochromene-8-carboxylate
CID 101378614
N-benzyl-N-[methoxy(phenyl)methyl]acetamide
CID 102127516
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319
methyl 2-[benzyl-(2-chloroacetyl)amino]-3-chloropropanoate
CID 10063590
N-benzyl-N-(1-oxopropan-2-yl)acetamide
CID 19757605
methyl 2-[benzyl(phenylmethoxycarbonyl)amino]-3-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]propanoate
CID 101164918
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
methyl 1-amino-2-(2-phenylethyl)cyclohexane-1-carboxylate
CID 67920649
N-benzyl-N-propan-2-ylacetamide
CID 23534449
methyl 2-[benzyl(methyl)amino]-3-methylpentanoate
CID 146455513

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate (CID 11258616) is cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate is COC(=O)[C@@H](C[C@H]1CCC[C@]1(NC(C)=O)C(=O)OC)N(Cc1ccccc1)C(C)=O.
What is the InChIKey of cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate?
The InChIKey is KBIHDQDGYIVRAL-WOIUINJBSA-N. The full InChI is InChI=1S/C22H30N2O6/c1-15(25)23-22(21(28)30-4)12-8-11-18(22)13-19(20(27)29-3)24(16(2)26)14-17-9-6-5-7-10-17/h5-7,9-10,18-19H,8,11-14H2,1-4H3,(H,23,25)/t18-,19-,22-/m1/s1.
What are the key properties of cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate?
cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-1-acetamido-2-[(2R)-2-[acetyl(benzyl)amino]-3-methoxy-3-oxopropyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 11258616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).