(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C36H46N4O4 — CID 58597884

IUPAC(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(C#CCNCc3c[nH]c4ccccc34)c2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C36H46N4O4/c1-22-29-16-27(36(29,3)4)17-31(22)39-35(43)34-33(23(2)42)32(21-41)44-40(34)20-25-10-7-9-24(15-25)11-8-14-37-18-26-19-38-30-13-6-5-12-28(26)30/h5-7,9-10,12-13,15,19,22-23,27,29,31-34,37-38,41-42H,14,16-18,20-21H2,1-4H3,(H,39,43)/t22-,23-,27+,29+,31-,32-,33+,34-/m0/s1
InChIKeyBRAXWPQHQHEDNQ-VKALADRFSA-N
MW598.79 g/mol
LogP3.97
Rot. Bonds9

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 58597884) has the molecular formula C36H46N4O4 and a molecular weight of 598.79 g/mol. Its IUPAC name is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
PubChem CID58597884
Molecular FormulaC36H46N4O4
Molecular Weight598.79 g/mol
Exact Mass598.35
IUPAC Name(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
SMILESC[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(C#CCNCc3c[nH]c4ccccc34)c2)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C36H46N4O4/c1-22-29-16-27(36(29,3)4)17-31(22)39-35(43)34-33(23(2)42)32(21-41)44-40(34)20-25-10-7-9-24(15-25)11-8-14-37-18-26-19-38-30-13-6-5-12-28(26)30/h5-7,9-10,12-13,15,19,22-23,27,29,31-34,37-38,41-42H,14,16-18,20-21H2,1-4H3,(H,39,43)/t22-,23-,27+,29+,31-,32-,33+,34-/m0/s1
InChIKeyBRAXWPQHQHEDNQ-VKALADRFSA-N
XLogP3.97
TPSA109.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-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 (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 58597884) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-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,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@@H]1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(C#CCNCc3c[nH]c4ccccc34)c2)C[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
The InChIKey is BRAXWPQHQHEDNQ-VKALADRFSA-N. The full InChI is InChI=1S/C36H46N4O4/c1-22-29-16-27(36(29,3)4)17-31(22)39-35(43)34-33(23(2)42)32(21-41)44-40(34)20-25-10-7-9-24(15-25)11-8-14-37-18-26-19-38-30-13-6-5-12-28(26)30/h5-7,9-10,12-13,15,19,22-23,27,29,31-34,37-38,41-42H,14,16-18,20-21H2,1-4H3,(H,39,43)/t22-,23-,27+,29+,31-,32-,33+,34-/m0/s1.
What are the key properties of (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(1R,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?
(3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-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 598.79 g/mol, XLogP of 3.97, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-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 58597884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).