methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate

C28H37N3O6 — CID 68767202

IUPACmethyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2ccc(-c3cccc(OC)c3)o2)C1=O
InChIInChI=1S/C28H37N3O6/c1-28(2,3)30-18-9-10-22(20(16-18)27(34)36-5)31-14-13-21(26(31)33)29-25(32)24-12-11-23(37-24)17-7-6-8-19(15-17)35-4/h6-8,11-12,15,18,20-22,30H,9-10,13-14,16H2,1-5H3,(H,29,32)/t18-,20-,21+,22+/m1/s1
InChIKeyKWRXNMVIMIDNSI-YJMBLLCNSA-N
MW511.62 g/mol
LogP3.38
Rot. Bonds7

About methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate

methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 68767202) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID68767202
Molecular FormulaC28H37N3O6
Molecular Weight511.62 g/mol
Exact Mass511.27
IUPAC Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2ccc(-c3cccc(OC)c3)o2)C1=O
InChIInChI=1S/C28H37N3O6/c1-28(2,3)30-18-9-10-22(20(16-18)27(34)36-5)31-14-13-21(26(31)33)29-25(32)24-12-11-23(37-24)17-7-6-8-19(15-17)35-4/h6-8,11-12,15,18,20-22,30H,9-10,13-14,16H2,1-5H3,(H,29,32)/t18-,20-,21+,22+/m1/s1
InChIKeyKWRXNMVIMIDNSI-YJMBLLCNSA-N
XLogP3.38
TPSA110.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 68767202) is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](NC(=O)c2ccc(-c3cccc(OC)c3)o2)C1=O.
What is the InChIKey of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is KWRXNMVIMIDNSI-YJMBLLCNSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-28(2,3)30-18-9-10-22(20(16-18)27(34)36-5)31-14-13-21(26(31)33)29-25(32)24-12-11-23(37-24)17-7-6-8-19(15-17)35-4/h6-8,11-12,15,18,20-22,30H,9-10,13-14,16H2,1-5H3,(H,29,32)/t18-,20-,21+,22+/m1/s1.
What are the key properties of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate?
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-3-[[5-(3-methoxyphenyl)furan-2-carbonyl]amino]-2-oxopyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68767202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).