(3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C42H64N4O4 — CID 148967175

About (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 148967175) has the molecular formula C42H64N4O4 and a molecular weight of 689.00 g/mol. Its IUPAC name is (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 148967175
• Molecular Formula: C42H64N4O4
• Molecular Weight: 689.00 g/mol
• Exact Mass: 688.49
• IUPAC Name: (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC[C@@H]1[C@H](CO)ON(Cc2cccc(CN(Cc3ccccc3O)[C@@H](CC(C)C)CN3CCCC3)c2)[C@@H]1C(=O)NC1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C
• InChI: InChI=1S/C42H64N4O4/c1-7-35-39(27-47)50-46(40(35)41(49)43-37-22-33-21-36(29(37)4)42(33,5)6)24-31-14-12-13-30(20-31)23-45(25-32-15-8-9-16-38(32)48)34(19-28(2)3)26-44-17-10-11-18-44/h8-9,12-16,20,28-29,33-37,39-40,47-48H,7,10-11,17-19,21-27H2,1-6H3,(H,43,49)/t29-,33+,34-,35+,36-,37?,39-,40-/m0/s1
• InChIKey: PTDOKYFBGOPFBQ-XNHZITHQSA-N
• XLogP: 6.59
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.00
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 148967175) is (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,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)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC[C@@H]1[C@H](CO)ON(Cc2cccc(CN(Cc3ccccc3O)[C@@H](CC(C)C)CN3CCCC3)c2)[C@@H]1C(=O)NC1C[C@H]2C[C@@H]([C@@H]1C)C2(C)C.

What is the InChIKey of (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is PTDOKYFBGOPFBQ-XNHZITHQSA-N. The full InChI is InChI=1S/C42H64N4O4/c1-7-35-39(27-47)50-46(40(35)41(49)43-37-22-33-21-36(29(37)4)42(33,5)6)24-31-14-12-13-30(20-31)23-45(25-32-15-8-9-16-38(32)48)34(19-28(2)3)26-44-17-10-11-18-44/h8-9,12-16,20,28-29,33-37,39-40,47-48H,7,10-11,17-19,21-27H2,1-6H3,(H,43,49)/t29-,33+,34-,35+,36-,37?,39-,40-/m0/s1.

What are the key properties of (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 689.00 g/mol, XLogP of 6.59, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5R)-4-ethyl-5-(hydroxymethyl)-2-[[3-[[(2-hydroxyphenyl)methyl-[(2S)-4-methyl-1-pyrrolidin-1-ylpentan-2-yl]amino]methyl]phenyl]methyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 148967175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).