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

C33H46N4O7 — CID 58420179

IUPAC(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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(N(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C33H46N4O7/c1-18-26-13-22(33(26,3)4)14-27(18)34-32(40)30-29(19(2)39)28(17-38)44-36(30)16-20-9-8-10-25(31(20)43-7)21-11-23(35(5)6)15-24(12-21)37(41)42/h8-12,15,18-19,22,26-30,38-39H,13-14,16-17H2,1-7H3,(H,34,40)/t18-,19-,22+,26+,27-,28-,29-,30-/m0/s1
InChIKeyCRLZTWFBPDLMTP-SQAIHWOISA-N
MW610.75 g/mol
LogP4.00
Rot. Bonds10

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

(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58420179) has the molecular formula C33H46N4O7 and a molecular weight of 610.75 g/mol. Its IUPAC name is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58420179
Molecular FormulaC33H46N4O7
Molecular Weight610.75 g/mol
Exact Mass610.34
IUPAC Name(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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(N(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C33H46N4O7/c1-18-26-13-22(33(26,3)4)14-27(18)34-32(40)30-29(19(2)39)28(17-38)44-36(30)16-20-9-8-10-25(31(20)43-7)21-11-23(35(5)6)15-24(12-21)37(41)42/h8-12,15,18-19,22,26-30,38-39H,13-14,16-17H2,1-7H3,(H,34,40)/t18-,19-,22+,26+,27-,28-,29-,30-/m0/s1
InChIKeyCRLZTWFBPDLMTP-SQAIHWOISA-N
XLogP4.00
TPSA137.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.75
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58420179) is (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,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(N(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is CRLZTWFBPDLMTP-SQAIHWOISA-N. The full InChI is InChI=1S/C33H46N4O7/c1-18-26-13-22(33(26,3)4)14-27(18)34-32(40)30-29(19(2)39)28(17-38)44-36(30)16-20-9-8-10-25(31(20)43-7)21-11-23(35(5)6)15-24(12-21)37(41)42/h8-12,15,18-19,22,26-30,38-39H,13-14,16-17H2,1-7H3,(H,34,40)/t18-,19-,22+,26+,27-,28-,29-,30-/m0/s1.
What are the key properties of (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 610.75 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-2-[[3-[3-(dimethylamino)-5-nitrophenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 58420179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).