2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid

C27H45NO7 — CID 102257456

IUPAC2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid
SMILESC[C@@H](CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)C(=O)CC[C@]1(C)C(=O)CCC[C@]1(C)CC(=O)O
InChIInChI=1S/C27H45NO7/c1-18(11-12-19-17-28(25(5,6)34-19)23(33)35-24(2,3)4)20(29)13-15-27(8)21(30)10-9-14-26(27,7)16-22(31)32/h18-19H,9-17H2,1-8H3,(H,31,32)/t18-,19+,26+,27+/m0/s1
InChIKeyYCWDOIQVMFWRTO-OJQLMSSBSA-N
MW495.66 g/mol
LogP5.36
Rot. Bonds9

About 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid

2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid (PubChem CID 102257456) has the molecular formula C27H45NO7 and a molecular weight of 495.66 g/mol. Its IUPAC name is 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid
PubChem CID102257456
Molecular FormulaC27H45NO7
Molecular Weight495.66 g/mol
Exact Mass495.32
IUPAC Name2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid
SMILESC[C@@H](CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)C(=O)CC[C@]1(C)C(=O)CCC[C@]1(C)CC(=O)O
InChIInChI=1S/C27H45NO7/c1-18(11-12-19-17-28(25(5,6)34-19)23(33)35-24(2,3)4)20(29)13-15-27(8)21(30)10-9-14-26(27,7)16-22(31)32/h18-19H,9-17H2,1-8H3,(H,31,32)/t18-,19+,26+,27+/m0/s1
InChIKeyYCWDOIQVMFWRTO-OJQLMSSBSA-N
XLogP5.36
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid (CID 102257456) is 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid is C[C@@H](CC[C@@H]1CN(C(=O)OC(C)(C)C)C(C)(C)O1)C(=O)CC[C@]1(C)C(=O)CCC[C@]1(C)CC(=O)O.
What is the InChIKey of 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid?
The InChIKey is YCWDOIQVMFWRTO-OJQLMSSBSA-N. The full InChI is InChI=1S/C27H45NO7/c1-18(11-12-19-17-28(25(5,6)34-19)23(33)35-24(2,3)4)20(29)13-15-27(8)21(30)10-9-14-26(27,7)16-22(31)32/h18-19H,9-17H2,1-8H3,(H,31,32)/t18-,19+,26+,27+/m0/s1.
What are the key properties of 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid?
2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid has a molecular weight of 495.66 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-2-[(4S)-6-[(5R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-4-methyl-3-oxohexyl]-1,2-dimethyl-3-oxocyclohexyl]acetic acid is sourced from PubChem (CID 102257456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).