tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate

C34H50N4O6 — CID 70950922

IUPACtert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C34H50N4O6/c1-23-16-18-24(19-17-23)20-26-27(43-34(8,9)38(26)31(41)44-33(5,6)7)22-37(21-25-14-12-11-13-15-25)36-29(39)28(32(2,3)4)35-30(40)42-10/h11-19,26-28H,20-22H2,1-10H3,(H,35,40)(H,36,39)/t26-,27-,28+/m0/s1
InChIKeyDYDJPCBXDHZLFT-HZFUHODCSA-N
MW610.80 g/mol
LogP5.58
Rot. Bonds9

About tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 70950922) has the molecular formula C34H50N4O6 and a molecular weight of 610.80 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID70950922
Molecular FormulaC34H50N4O6
Molecular Weight610.80 g/mol
Exact Mass610.37
IUPAC Nametert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C34H50N4O6/c1-23-16-18-24(19-17-23)20-26-27(43-34(8,9)38(26)31(41)44-33(5,6)7)22-37(21-25-14-12-11-13-15-25)36-29(39)28(32(2,3)4)35-30(40)42-10/h11-19,26-28H,20-22H2,1-10H3,(H,35,40)(H,36,39)/t26-,27-,28+/m0/s1
InChIKeyDYDJPCBXDHZLFT-HZFUHODCSA-N
XLogP5.58
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

methyl N-[(2S)-1-[2-benzyl-2-[(2S,3S)-2-hydroxy-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 70950893
tert-butyl (4R,5S)-5-[[[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-benzylamino]methyl]-2,2-dimethyl-4-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 89058983
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl 4-benzyl-5-(4-methoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70034626
(E)-2-[[(4S,5R)-4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-4-phenylbut-3-enoic acid
CID 10412196
tert-butyl 4-benzyl-5-(4-ethoxy-4-oxobut-2-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 70035103
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-formyl-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10095248
(4S,5S)-2,2-dimethyl-5-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[[4-(6-methyl-3-pyridinyl)phenyl]methyl]-1,3-oxazolidine-3-carboxylic acid
CID 68794404
benzyl (4S,5S)-2,2-dimethyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[(4-pyridin-4-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 67406356
2-[[4-benzyl-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]methyl]-5-oxocyclohexane-1-carboxylic acid
CID 70034666
tert-butyl (4S,5S)-4-benzyl-5-[(E)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-4-phenylbut-3-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11758235

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate (CID 70950922) is tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate is COC(=O)N[C@H](C(=O)NN(Cc1ccccc1)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1Cc1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is DYDJPCBXDHZLFT-HZFUHODCSA-N. The full InChI is InChI=1S/C34H50N4O6/c1-23-16-18-24(19-17-23)20-26-27(43-34(8,9)38(26)31(41)44-33(5,6)7)22-37(21-25-14-12-11-13-15-25)36-29(39)28(32(2,3)4)35-30(40)42-10/h11-19,26-28H,20-22H2,1-10H3,(H,35,40)(H,36,39)/t26-,27-,28+/m0/s1.
What are the key properties of tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 610.80 g/mol, XLogP of 5.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-[[benzyl-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]amino]methyl]-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70950922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).