(3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide

C54H54N4O10 — CID 162295176

IUPAC(3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)C1ON(Cc2ccc(-c3cc4ccccc4o3)cc2)[C@@H]2C(=O)OC[C@H]12.C[C@H](O)C1ON(Cc2ccc(-c3cc4ccccc4o3)cc2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO
InChIInChI=1S/C32H33N3O5.C22H21NO5/c1-20(37)31-26(19-36)30(32(38)33-15-14-24-17-34-27-8-4-3-7-25(24)27)35(40-31)18-21-10-12-22(13-11-21)29-16-23-6-2-5-9-28(23)39-29;1-13(24)21-17-12-26-22(25)20(17)23(28-21)11-14-6-8-15(9-7-14)19-10-16-4-2-3-5-18(16)27-19/h2-13,16-17,20,26,30-31,34,36-37H,14-15,18-19H2,1H3,(H,33,38);2-10,13,17,20-21,24H,11-12H2,1H3/t20-,26-,30-,31?;13-,17-,20-,21?/m00/s1
InChIKeyCSLNGTLOJGCIQN-ILZMIDLLSA-N
MW919.04 g/mol
LogP7.55
Rot. Bonds13

About (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide

(3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 162295176) has the molecular formula C54H54N4O10 and a molecular weight of 919.04 g/mol. Its IUPAC name is (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
PubChem CID162295176
Molecular FormulaC54H54N4O10
Molecular Weight919.04 g/mol
Exact Mass918.38
IUPAC Name(3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@H](O)C1ON(Cc2ccc(-c3cc4ccccc4o3)cc2)[C@@H]2C(=O)OC[C@H]12.C[C@H](O)C1ON(Cc2ccc(-c3cc4ccccc4o3)cc2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO
InChIInChI=1S/C32H33N3O5.C22H21NO5/c1-20(37)31-26(19-36)30(32(38)33-15-14-24-17-34-27-8-4-3-7-25(24)27)35(40-31)18-21-10-12-22(13-11-21)29-16-23-6-2-5-9-28(23)39-29;1-13(24)21-17-12-26-22(25)20(17)23(28-21)11-14-6-8-15(9-7-14)19-10-16-4-2-3-5-18(16)27-19/h2-13,16-17,20,26,30-31,34,36-37H,14-15,18-19H2,1H3,(H,33,38);2-10,13,17,20-21,24H,11-12H2,1H3/t20-,26-,30-,31?;13-,17-,20-,21?/m00/s1
InChIKeyCSLNGTLOJGCIQN-ILZMIDLLSA-N
XLogP7.55
TPSA183.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.04
LogP ≤ 57.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Related Compounds

(3R,3aR,6aS)-1-[[3-(4-chlorophenyl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R,5R)-2-[[3-(4-chlorophenyl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide;2-(1H-indol-3-yl)ethanamine;methane
CID 158975767
(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
CID 58593160
(3S,4R)-5-(1-hydroxyethyl)-4-(hydroxymethyl)-2-[[4-[2-(3-hydroxyphenyl)ethynyl]phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 143170863
(3R,4S,5S)-2-[[3-[2-(4-chlorophenyl)ethynyl]phenyl]methyl]-5-[(1R)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 58593184
(3S,4R,5R)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[3-[(E)-2-phenylethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
CID 58593259
(3R,4S,5S)-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-[4-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide
CID 90723947
(3S,4R,5R)-2-benzyl-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 58593156
(1S)-1-[(3S,4R,5R)-4-(hydroxymethyl)-3-[[2-(1H-indol-3-yl)ethylamino]methyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidin-5-yl]ethanol
CID 58593181
(3R,4S,5R)-5-[(1R)-1-[butyl-di(propan-2-yl)silyl]oxyethyl]-2-[[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]methyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide
CID 58593212
(3R,3aR,6aS)-3-[(1S)-1-hydroxyethyl]-1-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 58593155
2-hydroxy-N-[(4-iodophenyl)methyl]-2-oxoethanimine oxide;4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]methyl]-1,2-oxazolidine-3-carboxamide;1-[(4-iodophenyl)methyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;prop-2-en-1-ol
CID 158443851
(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-(2-oxochromen-7-yl)oxypropanamide
CID 7094958

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide (CID 162295176) is (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)C1ON(Cc2ccc(-c3cc4ccccc4o3)cc2)[C@@H]2C(=O)OC[C@H]12.C[C@H](O)C1ON(Cc2ccc(-c3cc4ccccc4o3)cc2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)[C@@H]1CO.
What is the InChIKey of (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is CSLNGTLOJGCIQN-ILZMIDLLSA-N. The full InChI is InChI=1S/C32H33N3O5.C22H21NO5/c1-20(37)31-26(19-36)30(32(38)33-15-14-24-17-34-27-8-4-3-7-25(24)27)35(40-31)18-21-10-12-22(13-11-21)29-16-23-6-2-5-9-28(23)39-29;1-13(24)21-17-12-26-22(25)20(17)23(28-21)11-14-6-8-15(9-7-14)19-10-16-4-2-3-5-18(16)27-19/h2-13,16-17,20,26,30-31,34,36-37H,14-15,18-19H2,1H3,(H,33,38);2-10,13,17,20-21,24H,11-12H2,1H3/t20-,26-,30-,31?;13-,17-,20-,21?/m00/s1.
What are the key properties of (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide?
(3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 919.04 g/mol, XLogP of 7.55, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[[4-(1-benzofuran-2-yl)phenyl]methyl]-3-[(1S)-1-hydroxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one;(3S,4R)-2-[[4-(1-benzofuran-2-yl)phenyl]methyl]-5-[(1S)-1-hydroxyethyl]-4-(hydroxymethyl)-N-[2-(1H-indol-3-yl)ethyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 162295176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).