(3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione

C36H45N3O6 — CID 67263097

IUPAC(3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione
SMILESCc1cccc(C)c1OCC(=O)[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@H](C(=O)CC(C)CN1CCOC1=O)C(N)c1ccccc1
InChIInChI=1S/C36H45N3O6/c1-23(21-39-17-18-44-36(39)43)19-29(40)28(33(37)26-13-6-4-7-14-26)20-30(41)32(34(38)27-15-8-5-9-16-27)31(42)22-45-35-24(2)11-10-12-25(35)3/h4-16,23,28,30,32-34,41H,17-22,37-38H2,1-3H3/t23?,28-,30+,32+,33?,34?/m1/s1
InChIKeyBANIKOSHFVKIRW-DYIWYERTSA-N
MW615.77 g/mol
LogP4.68
Rot. Bonds16

About (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione

(3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione (PubChem CID 67263097) has the molecular formula C36H45N3O6 and a molecular weight of 615.77 g/mol. Its IUPAC name is (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione.

Molecular Properties

Compound Name(3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione
PubChem CID67263097
Molecular FormulaC36H45N3O6
Molecular Weight615.77 g/mol
Exact Mass615.33
IUPAC Name(3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione
SMILESCc1cccc(C)c1OCC(=O)[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@H](C(=O)CC(C)CN1CCOC1=O)C(N)c1ccccc1
InChIInChI=1S/C36H45N3O6/c1-23(21-39-17-18-44-36(39)43)19-29(40)28(33(37)26-13-6-4-7-14-26)20-30(41)32(34(38)27-15-8-5-9-16-27)31(42)22-45-35-24(2)11-10-12-25(35)3/h4-16,23,28,30,32-34,41H,17-22,37-38H2,1-3H3/t23?,28-,30+,32+,33?,34?/m1/s1
InChIKeyBANIKOSHFVKIRW-DYIWYERTSA-N
XLogP4.68
TPSA145.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.77
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione?
The IUPAC name of (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione (CID 67263097) is (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione.
What is the SMILES notation for (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione?
The canonical SMILES for (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione is Cc1cccc(C)c1OCC(=O)[C@@H](C(N)c1ccccc1)[C@@H](O)C[C@H](C(=O)CC(C)CN1CCOC1=O)C(N)c1ccccc1.
What is the InChIKey of (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione?
The InChIKey is BANIKOSHFVKIRW-DYIWYERTSA-N. The full InChI is InChI=1S/C36H45N3O6/c1-23(21-39-17-18-44-36(39)43)19-29(40)28(33(37)26-13-6-4-7-14-26)20-30(41)32(34(38)27-15-8-5-9-16-27)31(42)22-45-35-24(2)11-10-12-25(35)3/h4-16,23,28,30,32-34,41H,17-22,37-38H2,1-3H3/t23?,28-,30+,32+,33?,34?/m1/s1.
What are the key properties of (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione?
(3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione has a molecular weight of 615.77 g/mol, XLogP of 4.68, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-3,6-bis[amino(phenyl)methyl]-1-(2,6-dimethylphenoxy)-4-hydroxy-9-methyl-10-(2-oxo-1,3-oxazolidin-3-yl)decane-2,7-dione is sourced from PubChem (CID 67263097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).