3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate

C33H51N5O9 — CID 70029538

IUPAC3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate
SMILES[H]/N=C(\N)C(CCN1CC(COc2ccc(CC(N)(C(=O)OC)C(=O)OC(C)(C)C)cc2)OC1=O)(C(=O)OC(C)(C)C)C1CCNCC1
InChIInChI=1S/C33H51N5O9/c1-30(2,3)46-26(39)32(25(34)35,22-12-15-37-16-13-22)14-17-38-19-24(45-29(38)42)20-44-23-10-8-21(9-11-23)18-33(36,27(40)43-7)28(41)47-31(4,5)6/h8-11,22,24,37H,12-20,36H2,1-7H3,(H3,34,35)
InChIKeyMCFIFOCLCUPCCZ-UHFFFAOYSA-N
MW661.80 g/mol
LogP2.29
Rot. Bonds13

About 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate

3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate (PubChem CID 70029538) has the molecular formula C33H51N5O9 and a molecular weight of 661.80 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate
PubChem CID70029538
Molecular FormulaC33H51N5O9
Molecular Weight661.80 g/mol
Exact Mass661.37
IUPAC Name3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate
SMILES[H]/N=C(\N)C(CCN1CC(COc2ccc(CC(N)(C(=O)OC)C(=O)OC(C)(C)C)cc2)OC1=O)(C(=O)OC(C)(C)C)C1CCNCC1
InChIInChI=1S/C33H51N5O9/c1-30(2,3)46-26(39)32(25(34)35,22-12-15-37-16-13-22)14-17-38-19-24(45-29(38)42)20-44-23-10-8-21(9-11-23)18-33(36,27(40)43-7)28(41)47-31(4,5)6/h8-11,22,24,37H,12-20,36H2,1-7H3,(H3,34,35)
InChIKeyMCFIFOCLCUPCCZ-UHFFFAOYSA-N
XLogP2.29
TPSA205.59 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate with MolForge

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Related Compounds

2-amino-2-butylsulfonyl-3-[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperazin-1-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
CID 67619619
2-amino-3-[4-[[2-oxo-3-(4-piperidin-4-ylbutyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoic acid
CID 22377713
3-[4-[[3-[5-amino-5-imino-1-[(2-methylpropan-2-yl)oxy]-1-oxo-4-piperidin-4-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoic acid
CID 90782455
methyl 3-[4-[[3-[1-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-piperazin-1-ylpentan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 173248288
methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-4-piperidin-4-ylbutan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54561180
2-[4-[[3-[(1-carbamimidoylpiperidin-4-yl)methyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]ethylcarbamic acid
CID 22377722
tert-butyl 5-[5-[[4-[2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-piperidin-1-ylpentanoate
CID 91511199
methyl 2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]propanoate
CID 18176781
2-amino-3-[4-[[3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-propylsulfonylpropanoic acid
CID 70026653
3-benzyl-5-[[4-(2-methoxyethyl)phenoxy]methyl]-1,3-oxazolidin-2-one
CID 2793994
methyl 3-[4-[[3-[1-amino-1-[(2-methylpropan-2-yl)oxycarbonylimino]-3-piperazin-1-ylpropan-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]-2-(butylsulfonylamino)propanoate
CID 54447545
ethyl 4-[[3-(3-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methoxy]benzoate
CID 142248422

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate (CID 70029538) is 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate is [H]/N=C(\N)C(CCN1CC(COc2ccc(CC(N)(C(=O)OC)C(=O)OC(C)(C)C)cc2)OC1=O)(C(=O)OC(C)(C)C)C1CCNCC1.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate?
The InChIKey is MCFIFOCLCUPCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O9/c1-30(2,3)46-26(39)32(25(34)35,22-12-15-37-16-13-22)14-17-38-19-24(45-29(38)42)20-44-23-10-8-21(9-11-23)18-33(36,27(40)43-7)28(41)47-31(4,5)6/h8-11,22,24,37H,12-20,36H2,1-7H3,(H3,34,35).
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate?
3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate has a molecular weight of 661.80 g/mol, XLogP of 2.29, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-amino-2-[[4-[[3-[3-carbamimidoyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-piperidin-4-ylbutyl]-2-oxo-1,3-oxazolidin-5-yl]methoxy]phenyl]methyl]propanedioate is sourced from PubChem (CID 70029538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).