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

C37H55N5O5 — CID 89006664

IUPAC(4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCC1[C@@H](NC(=O)C2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3ccc(NC(=O)N(C)CCCN(C)C)cc3)c2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C37H55N5O5/c1-23-30-19-28(37(30,3)4)20-31(23)39-35(45)34-33(24(2)44)32(22-43)47-42(34)21-25-10-8-11-27(18-25)26-12-14-29(15-13-26)38-36(46)41(7)17-9-16-40(5)6/h8,10-15,18,23-24,28,30-34,43-44H,9,16-17,19-22H2,1-7H3,(H,38,46)(H,39,45)/t23?,24-,28-,30+,31-,32-,33+,34?/m0/s1
InChIKeyJCHNINZDQGLJCT-CDSMSPIUSA-N
MW649.88 g/mol
LogP4.43
Rot. Bonds12

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

(4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89006664) has the molecular formula C37H55N5O5 and a molecular weight of 649.88 g/mol. Its IUPAC name is (4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

Compound Name(4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID89006664
Molecular FormulaC37H55N5O5
Molecular Weight649.88 g/mol
Exact Mass649.42
IUPAC Name(4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESCC1[C@@H](NC(=O)C2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3ccc(NC(=O)N(C)CCCN(C)C)cc3)c2)C[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C37H55N5O5/c1-23-30-19-28(37(30,3)4)20-31(23)39-35(45)34-33(24(2)44)32(22-43)47-42(34)21-25-10-8-11-27(18-25)26-12-14-29(15-13-26)38-36(46)41(7)17-9-16-40(5)6/h8,10-15,18,23-24,28,30-34,43-44H,9,16-17,19-22H2,1-7H3,(H,38,46)(H,39,45)/t23?,24-,28-,30+,31-,32-,33+,34?/m0/s1
InChIKeyJCHNINZDQGLJCT-CDSMSPIUSA-N
XLogP4.43
TPSA117.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.88
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The IUPAC name of (4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89006664) is (4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.
What is the SMILES notation for (4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The canonical SMILES for (4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC1[C@@H](NC(=O)C2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(-c3ccc(NC(=O)N(C)CCCN(C)C)cc3)c2)C[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is JCHNINZDQGLJCT-CDSMSPIUSA-N. The full InChI is InChI=1S/C37H55N5O5/c1-23-30-19-28(37(30,3)4)20-31(23)39-35(45)34-33(24(2)44)32(22-43)47-42(34)21-25-10-8-11-27(18-25)26-12-14-29(15-13-26)38-36(46)41(7)17-9-16-40(5)6/h8,10-15,18,23-24,28,30-34,43-44H,9,16-17,19-22H2,1-7H3,(H,38,46)(H,39,45)/t23?,24-,28-,30+,31-,32-,33+,34?/m0/s1.
What are the key properties of (4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 649.88 g/mol, XLogP of 4.43, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-[[3-[4-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]phenyl]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89006664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).