methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

C30H41N3O5 — CID 68767588

IUPACmethyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-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(-c3ccc(C(C)C)cc3)o2)C1=O
InChIInChI=1S/C30H41N3O5/c1-18(2)19-7-9-20(10-8-19)25-13-14-26(38-25)27(34)31-23-15-16-33(28(23)35)24-12-11-21(32-30(3,4)5)17-22(24)29(36)37-6/h7-10,13-14,18,21-24,32H,11-12,15-17H2,1-6H3,(H,31,34)/t21-,22-,23+,24+/m1/s1
InChIKeyHXHPPFZODJWWQH-LWSSLDFYSA-N
MW523.67 g/mol
LogP4.50
Rot. Bonds7

About methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate

methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (PubChem CID 68767588) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate
PubChem CID68767588
Molecular FormulaC30H41N3O5
Molecular Weight523.67 g/mol
Exact Mass523.30
IUPAC Namemethyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-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(-c3ccc(C(C)C)cc3)o2)C1=O
InChIInChI=1S/C30H41N3O5/c1-18(2)19-7-9-20(10-8-19)25-13-14-26(38-25)27(34)31-23-15-16-33(28(23)35)24-12-11-21(32-30(3,4)5)17-22(24)29(36)37-6/h7-10,13-14,18,21-24,32H,11-12,15-17H2,1-6H3,(H,31,34)/t21-,22-,23+,24+/m1/s1
InChIKeyHXHPPFZODJWWQH-LWSSLDFYSA-N
XLogP4.50
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-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)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate (CID 68767588) is methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-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(-c3ccc(C(C)C)cc3)o2)C1=O.
What is the InChIKey of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
The InChIKey is HXHPPFZODJWWQH-LWSSLDFYSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-18(2)19-7-9-20(10-8-19)25-13-14-26(38-25)27(34)31-23-15-16-33(28(23)35)24-12-11-21(32-30(3,4)5)17-22(24)29(36)37-6/h7-10,13-14,18,21-24,32H,11-12,15-17H2,1-6H3,(H,31,34)/t21-,22-,23+,24+/m1/s1.
What are the key properties of methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate?
methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate has a molecular weight of 523.67 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5R)-5-(tert-butylamino)-2-[(3S)-2-oxo-3-[[5-(4-propan-2-ylphenyl)furan-2-carbonyl]amino]pyrrolidin-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 68767588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).