(3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C42H64ClN5O6 — CID 58420026

About (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420026) has the molecular formula C42H64ClN5O6 and a molecular weight of 770.46 g/mol. Its IUPAC name is (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 58420026
• Molecular Formula: C42H64ClN5O6
• Molecular Weight: 770.46 g/mol
• Exact Mass: 769.45
• IUPAC Name: (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CO)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)ccc(Cl)c1-c1cc(C(=O)N[C@@H](CC(C)C)CN(C)C)cc(N(C)C)c1
• InChI: InChI=1S/C42H64ClN5O6/c1-23(2)14-30(21-46(7)8)44-40(51)28-15-27(16-31(17-28)47(9)10)37-33(43)13-12-26(39(37)53-11)20-48-38(36(25(4)50)35(22-49)54-48)41(52)45-34-19-29-18-32(24(34)3)42(29,5)6/h12-13,15-17,23-25,29-30,32,34-36,38,49-50H,14,18-22H2,1-11H3,(H,44,51)(H,45,52)/t24-,25?,29-,30-,32+,34-,35-,36?,38-/m0/s1
• InChIKey: OGOYLYVKDQCNCE-FOKYBDMSSA-N
• XLogP: 5.45
• TPSA: 126.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.46
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420026) is (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CO)C(C(C)O)[C@H]2C(=O)N[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)ccc(Cl)c1-c1cc(C(=O)N[C@@H](CC(C)C)CN(C)C)cc(N(C)C)c1.

What is the InChIKey of (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is OGOYLYVKDQCNCE-FOKYBDMSSA-N. The full InChI is InChI=1S/C42H64ClN5O6/c1-23(2)14-30(21-46(7)8)44-40(51)28-15-27(16-31(17-28)47(9)10)37-33(43)13-12-26(39(37)53-11)20-48-38(36(25(4)50)35(22-49)54-48)41(52)45-34-19-29-18-32(24(34)3)42(29,5)6/h12-13,15-17,23-25,29-30,32,34-36,38,49-50H,14,18-22H2,1-11H3,(H,44,51)(H,45,52)/t24-,25?,29-,30-,32+,34-,35-,36?,38-/m0/s1.

What are the key properties of (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 770.46 g/mol, XLogP of 5.45, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-[[4-chloro-3-[3-(dimethylamino)-5-[[(2S)-1-(dimethylamino)-4-methylpentan-2-yl]carbamoyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58420026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).