[4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate

C30H39N3O7 — CID 139783809

IUPAC[4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2COCN2C(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C30H39N3O7/c1-19(2)26(32-30(37)39-16-23-9-7-6-8-10-23)28(35)31-27(20(3)4)29(36)33-18-38-17-24(33)15-22-11-13-25(14-12-22)40-21(5)34/h6-14,19-20,24,26-27H,15-18H2,1-5H3,(H,31,35)(H,32,37)
InChIKeyLRPHVMQZIPENCT-UHFFFAOYSA-N
MW553.66 g/mol
LogP3.43
Rot. Bonds11

About [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate

[4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate (PubChem CID 139783809) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate
PubChem CID139783809
Molecular FormulaC30H39N3O7
Molecular Weight553.66 g/mol
Exact Mass553.28
IUPAC Name[4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2COCN2C(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C30H39N3O7/c1-19(2)26(32-30(37)39-16-23-9-7-6-8-10-23)28(35)31-27(20(3)4)29(36)33-18-38-17-24(33)15-22-11-13-25(14-12-22)40-21(5)34/h6-14,19-20,24,26-27H,15-18H2,1-5H3,(H,31,35)(H,32,37)
InChIKeyLRPHVMQZIPENCT-UHFFFAOYSA-N
XLogP3.43
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-benzyl-3-[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]-1,3-oxazolidin-5-yl] acetate
CID 74992060
benzyl N-[1-[5-hydroxy-4-[(4-methoxyphenyl)methyl]-1,3-oxazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 139783814
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
[4-[(2S)-3-hydroxy-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 66747953
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
[1-[[1-(5-acetyloxy-4-benzyl-1,3-oxazolidin-3-yl)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 142626218
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
[4-[2-(iodomethoxy)-2-oxoethyl]phenyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 22035926
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate (CID 139783809) is [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate is CC(=O)Oc1ccc(CC2COCN2C(=O)C(NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)C(C)C)cc1.
What is the InChIKey of [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate?
The InChIKey is LRPHVMQZIPENCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-19(2)26(32-30(37)39-16-23-9-7-6-8-10-23)28(35)31-27(20(3)4)29(36)33-18-38-17-24(33)15-22-11-13-25(14-12-22)40-21(5)34/h6-14,19-20,24,26-27H,15-18H2,1-5H3,(H,31,35)(H,32,37).
What are the key properties of [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate?
[4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate has a molecular weight of 553.66 g/mol, XLogP of 3.43, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[3-methyl-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]-1,3-oxazolidin-4-yl]methyl]phenyl] acetate is sourced from PubChem (CID 139783809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).