(2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C128H177N13O21 — CID 158689769

IUPAC(2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCNC(=O)CC(C)C)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(C(=O)N[C@H](CCc2ccccc2)CN(C)C)c1
InChIInChI=1S/C44H60N4O6.C43H56N4O8.C41H61N5O7/c1-27-36-22-33(44(36,3)4)23-37(27)46-43(52)40-39(28(2)50)38(26-49)54-48(40)24-32-17-12-18-35(41(32)53-7)30-15-11-16-31(21-30)42(51)45-34(25-47(5)6)20-19-29-13-9-8-10-14-29;1-24-33-20-30(43(33,3)4)21-34(24)44-41(51)38-37(25(2)49)36(23-48)55-47(38)22-27-14-11-15-32(39(27)54-7)28-17-29(19-31(18-28)46(5)6)40(50)45-35(42(52)53)16-26-12-9-8-10-13-26;1-23(2)15-35(49)42-13-14-43-39(50)28-16-27(17-30(18-28)45(7)8)31-12-10-11-26(38(31)52-9)21-46-37(36(25(4)48)34(22-47)53-46)40(51)44-33-20-29-19-32(24(33)3)41(29,5)6/h8-18,21,27-28,33-34,36-40,49-50H,19-20,22-26H2,1-7H3,(H,45,51)(H,46,52);8-15,17-19,24-25,30,33-38,48-49H,16,20-23H2,1-7H3,(H,44,51)(H,45,50)(H,52,53);10-12,16-18,23-25,29,32-34,36-37,47-48H,13-15,19-22H2,1-9H3,(H,42,49)(H,43,50)(H,44,51)/t27-,28-,33+,34+,36-,37-,38-,39-,40-;24-,25-,30+,33-,34-,35+,36-,37+,38-;24-,25-,29+,32-,33-,34-,36+,37-/m000/s1
InChIKeyIGETWYXNSGLHPW-PVEQHDRHSA-N
MW2233.89 g/mol
LogP13.81
Rot. Bonds44

About (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 158689769) has the molecular formula C128H177N13O21 and a molecular weight of 2233.89 g/mol. Its IUPAC name is (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID158689769
Molecular FormulaC128H177N13O21
Molecular Weight2233.89 g/mol
Exact Mass2232.32
IUPAC Name(2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCOc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCNC(=O)CC(C)C)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(C(=O)N[C@H](CCc2ccccc2)CN(C)C)c1
InChIInChI=1S/C44H60N4O6.C43H56N4O8.C41H61N5O7/c1-27-36-22-33(44(36,3)4)23-37(27)46-43(52)40-39(28(2)50)38(26-49)54-48(40)24-32-17-12-18-35(41(32)53-7)30-15-11-16-31(21-30)42(51)45-34(25-47(5)6)20-19-29-13-9-8-10-14-29;1-24-33-20-30(43(33,3)4)21-34(24)44-41(51)38-37(25(2)49)36(23-48)55-47(38)22-27-14-11-15-32(39(27)54-7)28-17-29(19-31(18-28)46(5)6)40(50)45-35(42(52)53)16-26-12-9-8-10-13-26;1-23(2)15-35(49)42-13-14-43-39(50)28-16-27(17-30(18-28)45(7)8)31-12-10-11-26(38(31)52-9)21-46-37(36(25(4)48)34(22-47)53-46)40(51)44-33-20-29-19-32(24(33)3)41(29,5)6/h8-18,21,27-28,33-34,36-40,49-50H,19-20,22-26H2,1-7H3,(H,45,51)(H,46,52);8-15,17-19,24-25,30,33-38,48-49H,16,20-23H2,1-7H3,(H,44,51)(H,45,50)(H,52,53);10-12,16-18,23-25,29,32-34,36-37,47-48H,13-15,19-22H2,1-9H3,(H,42,49)(H,43,50)(H,44,51)/t27-,28-,33+,34+,36-,37-,38-,39-,40-;24-,25-,30+,33-,34-,35+,36-,37+,38-;24-,25-,29+,32-,33-,34-,36+,37-/m000/s1
InChIKeyIGETWYXNSGLHPW-PVEQHDRHSA-N
XLogP13.81
TPSA437.20 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds44
Heavy Atoms162
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002233.89
LogP ≤ 513.81
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 158689769) is (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)NCCNC(=O)CC(C)C)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc(N(C)C)c1.COc1c(CN2O[C@@H](CO)[C@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cccc(C(=O)N[C@H](CCc2ccccc2)CN(C)C)c1.
What is the InChIKey of (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is IGETWYXNSGLHPW-PVEQHDRHSA-N. The full InChI is InChI=1S/C44H60N4O6.C43H56N4O8.C41H61N5O7/c1-27-36-22-33(44(36,3)4)23-37(27)46-43(52)40-39(28(2)50)38(26-49)54-48(40)24-32-17-12-18-35(41(32)53-7)30-15-11-16-31(21-30)42(51)45-34(25-47(5)6)20-19-29-13-9-8-10-14-29;1-24-33-20-30(43(33,3)4)21-34(24)44-41(51)38-37(25(2)49)36(23-48)55-47(38)22-27-14-11-15-32(39(27)54-7)28-17-29(19-31(18-28)46(5)6)40(50)45-35(42(52)53)16-26-12-9-8-10-13-26;1-23(2)15-35(49)42-13-14-43-39(50)28-16-27(17-30(18-28)45(7)8)31-12-10-11-26(38(31)52-9)21-46-37(36(25(4)48)34(22-47)53-46)40(51)44-33-20-29-19-32(24(33)3)41(29,5)6/h8-18,21,27-28,33-34,36-40,49-50H,19-20,22-26H2,1-7H3,(H,45,51)(H,46,52);8-15,17-19,24-25,30,33-38,48-49H,16,20-23H2,1-7H3,(H,44,51)(H,45,50)(H,52,53);10-12,16-18,23-25,29,32-34,36-37,47-48H,13-15,19-22H2,1-9H3,(H,42,49)(H,43,50)(H,44,51)/t27-,28-,33+,34+,36-,37-,38-,39-,40-;24-,25-,30+,33-,34-,35+,36-,37+,38-;24-,25-,29+,32-,33-,34-,36+,37-/m000/s1.
What are the key properties of (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 2233.89 g/mol, XLogP of 13.81, 44 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(dimethylamino)-5-[3-[[(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-3-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]carbamoyl]-1,2-oxazolidin-2-yl]methyl]-2-methoxyphenyl]benzoyl]amino]-3-phenylpropanoic acid;(3S,4R,5R)-2-[[3-[3-(dimethylamino)-5-[2-(3-methylbutanoylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide;(3S,4S,5R)-2-[[3-[3-[[(2R)-1-(dimethylamino)-4-phenylbutan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 158689769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).