(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide

C36H45N3O6 — CID 3010246

IUPAC(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCOC1=O
InChIInChI=1S/C36H45N3O6/c1-24(2)33(39-18-19-44-36(39)43)35(42)37-29(20-27-14-7-5-8-15-27)22-31(40)30(21-28-16-9-6-10-17-28)38-32(41)23-45-34-25(3)12-11-13-26(34)4/h5-17,24,29-31,33,40H,18-23H2,1-4H3,(H,37,42)(H,38,41)/t29-,30-,31-,33-/m0/s1
InChIKeyNIIYJLOVYOOABU-QUUJSONZSA-N
MW615.77 g/mol
LogP4.37
Rot. Bonds15

About (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide

(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide (PubChem CID 3010246) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide
PubChem CID3010246
Molecular FormulaC36H45N3O6
Molecular Weight615.77 g/mol
Exact Mass615.33
IUPAC Name(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide
SMILESCc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCOC1=O
InChIInChI=1S/C36H45N3O6/c1-24(2)33(39-18-19-44-36(39)43)35(42)37-29(20-27-14-7-5-8-15-27)22-31(40)30(21-28-16-9-6-10-17-28)38-32(41)23-45-34-25(3)12-11-13-26(34)4/h5-17,24,29-31,33,40H,18-23H2,1-4H3,(H,37,42)(H,38,41)/t29-,30-,31-,33-/m0/s1
InChIKeyNIIYJLOVYOOABU-QUUJSONZSA-N
XLogP4.37
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.77
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide?
The IUPAC name of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide (CID 3010246) is (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide.
What is the SMILES notation for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide?
The canonical SMILES for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide is Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCOC1=O.
What is the InChIKey of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide?
The InChIKey is NIIYJLOVYOOABU-QUUJSONZSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-24(2)33(39-18-19-44-36(39)43)35(42)37-29(20-27-14-7-5-8-15-27)22-31(40)30(21-28-16-9-6-10-17-28)38-32(41)23-45-34-25(3)12-11-13-26(34)4/h5-17,24,29-31,33,40H,18-23H2,1-4H3,(H,37,42)(H,38,41)/t29-,30-,31-,33-/m0/s1.
What are the key properties of (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide?
(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide has a molecular weight of 615.77 g/mol, XLogP of 4.37, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)butanamide is sourced from PubChem (CID 3010246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).