methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate

C27H42N2O6 — CID 10390874

IUPACmethyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)N1[C@@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C27H42N2O6/c1-18(2)16-20(25(32)33-8)28-24(31)21(14-15-23(30)35-26(3,4)5)29-22(17-34-27(29,6)7)19-12-10-9-11-13-19/h9-13,18,20-22H,14-17H2,1-8H3,(H,28,31)/t20-,21?,22+/m0/s1
InChIKeyJXMMAQXYPKAGKU-JAFNVKOHSA-N
MW490.64 g/mol
LogP3.99
Rot. Bonds10

About methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate (PubChem CID 10390874) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate
PubChem CID10390874
Molecular FormulaC27H42N2O6
Molecular Weight490.64 g/mol
Exact Mass490.30
IUPAC Namemethyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)N1[C@@H](c2ccccc2)COC1(C)C
InChIInChI=1S/C27H42N2O6/c1-18(2)16-20(25(32)33-8)28-24(31)21(14-15-23(30)35-26(3,4)5)29-22(17-34-27(29,6)7)19-12-10-9-11-13-19/h9-13,18,20-22H,14-17H2,1-8H3,(H,28,31)/t20-,21?,22+/m0/s1
InChIKeyJXMMAQXYPKAGKU-JAFNVKOHSA-N
XLogP3.99
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.64
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoylamino]propanoate
CID 134918076
methyl (2S)-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]propanoate
CID 10735453
tert-butyl (4S)-4-[(1S)-3-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-1-phenylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11397087
(4R)-4-[[(2R)-4-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]butanoyl]amino]-5-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 73354646
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
tert-butyl N-[1-[[4-methyl-1-(2-methyloxiran-2-yl)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123396131
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
benzyl (2S)-2-[[(2S)-2-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 132545282
methyl (2S)-2-benzyl-2-[[(2S)-2-[(4R)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]propanoyl]amino]pentanoate
CID 15233966
5-O-benzyl 1-O-methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]pentanedioate
CID 118896855
tert-butyl (4S)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 14824325

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate (CID 10390874) is methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)N1[C@@H](c2ccccc2)COC1(C)C.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate?
The InChIKey is JXMMAQXYPKAGKU-JAFNVKOHSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-18(2)16-20(25(32)33-8)28-24(31)21(14-15-23(30)35-26(3,4)5)29-22(17-34-27(29,6)7)19-12-10-9-11-13-19/h9-13,18,20-22H,14-17H2,1-8H3,(H,28,31)/t20-,21?,22+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate has a molecular weight of 490.64 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-[(4S)-2,2-dimethyl-4-phenyl-1,3-oxazolidin-3-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10390874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).