(3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine

C45H64ClN5O6 — CID 158815300

IUPAC(3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine
SMILESCNC.COc1c(-c2cccc(C(=O)N[C@@H](Cc3ccccc3)CN(C)C)c2)ccc(Cl)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C43H57ClN4O6.C2H7N/c1-25-34-20-30(43(34,3)4)21-36(25)46-42(52)39-38(26(2)50)37(24-49)54-48(39)23-33-35(44)17-16-32(40(33)53-7)28-14-11-15-29(19-28)41(51)45-31(22-47(5)6)18-27-12-9-8-10-13-27;1-3-2/h8-17,19,25-26,30-31,34,36-39,49-50H,18,20-24H2,1-7H3,(H,45,51)(H,46,52);3H,1-2H3/t25-,26-,30+,31-,34-,36-,37-,38+,39-;/m0./s1
InChIKeyIVEQALMZDSUZEG-MHRPCARFSA-N
MW806.49 g/mol
LogP5.41
Rot. Bonds14

About (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine

(3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine (PubChem CID 158815300) has the molecular formula C45H64ClN5O6 and a molecular weight of 806.49 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine.

Molecular Properties

Compound Name(3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine
PubChem CID158815300
Molecular FormulaC45H64ClN5O6
Molecular Weight806.49 g/mol
Exact Mass805.45
IUPAC Name(3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine
SMILESCNC.COc1c(-c2cccc(C(=O)N[C@@H](Cc3ccccc3)CN(C)C)c2)ccc(Cl)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
InChIInChI=1S/C43H57ClN4O6.C2H7N/c1-25-34-20-30(43(34,3)4)21-36(25)46-42(52)39-38(26(2)50)37(24-49)54-48(39)23-33-35(44)17-16-32(40(33)53-7)28-14-11-15-29(19-28)41(51)45-31(22-47(5)6)18-27-12-9-8-10-13-27;1-3-2/h8-17,19,25-26,30-31,34,36-39,49-50H,18,20-24H2,1-7H3,(H,45,51)(H,46,52);3H,1-2H3/t25-,26-,30+,31-,34-,36-,37-,38+,39-;/m0./s1
InChIKeyIVEQALMZDSUZEG-MHRPCARFSA-N
XLogP5.41
TPSA135.63 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.49
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine?
The IUPAC name of (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine (CID 158815300) is (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine.
What is the SMILES notation for (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine?
The canonical SMILES for (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine is CNC.COc1c(-c2cccc(C(=O)N[C@@H](Cc3ccccc3)CN(C)C)c2)ccc(Cl)c1CN1O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]1C(=O)N[C@H]1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.
What is the InChIKey of (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine?
The InChIKey is IVEQALMZDSUZEG-MHRPCARFSA-N. The full InChI is InChI=1S/C43H57ClN4O6.C2H7N/c1-25-34-20-30(43(34,3)4)21-36(25)46-42(52)39-38(26(2)50)37(24-49)54-48(39)23-33-35(44)17-16-32(40(33)53-7)28-14-11-15-29(19-28)41(51)45-31(22-47(5)6)18-27-12-9-8-10-13-27;1-3-2/h8-17,19,25-26,30-31,34,36-39,49-50H,18,20-24H2,1-7H3,(H,45,51)(H,46,52);3H,1-2H3/t25-,26-,30+,31-,34-,36-,37-,38+,39-;/m0./s1.
What are the key properties of (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine?
(3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine has a molecular weight of 806.49 g/mol, XLogP of 5.41, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-[[6-chloro-3-[3-[[(2S)-1-(dimethylamino)-3-phenylpropan-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;N-methylmethanamine is sourced from PubChem (CID 158815300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).