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

C36H46N4O4 — CID 23280803

About (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(2S,3S)-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-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 23280803) 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-[(2S,3S)-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-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 23280803
• Molecular Formula: C36H46N4O4
• Molecular Weight: 598.79 g/mol
• Exact Mass: 598.35
• IUPAC Name: (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#CCNCc3c[nH]c4ccccc34)c2)[C@@H]1C(=O)N[C@H]1CC2CC([C@@H]1C)C2(C)C
• InChI: 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
• InChIKey: BRAXWPQHQHEDNQ-TULLKSIRSA-N
• XLogP: 3.97
• TPSA: 109.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.79
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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-[(2S,3S)-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-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 23280803) is (3S,4R,5R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-[3-(1H-indol-3-ylmethylamino)prop-1-ynyl]phenyl]methyl]-N-[(2S,3S)-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-[(2S,3S)-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-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is C[C@H](O)[C@@H]1[C@H](CO)ON(Cc2cccc(C#CCNCc3c[nH]c4ccccc34)c2)[C@@H]1C(=O)N[C@H]1CC2CC([C@@H]1C)C2(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-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is BRAXWPQHQHEDNQ-TULLKSIRSA-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-[(2S,3S)-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-[(2S,3S)-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-[(2S,3S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 23280803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).