N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide

C35H66N2O7 — CID 59445431

IUPACN-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILESCC(C)CC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](OC(C)C)C(C)[C@@H](C)[C@H]3C)C(CC(=O)NCN)[C@@H](C)[C@H]2C)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C35H66N2O7/c1-18(2)13-29-23(8)20(5)26(11)33(42-29)39-15-31-25(10)22(7)28(14-32(38)37-17-36)35(44-31)40-16-30-24(9)21(6)27(12)34(43-30)41-19(3)4/h18-31,33-35H,13-17,36H2,1-12H3,(H,37,38)/t20-,21-,22-,23+,24+,25+,26?,27?,28?,29?,30?,31?,33+,34+,35+/m0/s1
InChIKeyPUVXUZMWOQUSEY-GCIBCTAUSA-N
MW626.92 g/mol
LogP5.79
Rot. Bonds13

About N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide

N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide (PubChem CID 59445431) has the molecular formula C35H66N2O7 and a molecular weight of 626.92 g/mol. Its IUPAC name is N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
PubChem CID59445431
Molecular FormulaC35H66N2O7
Molecular Weight626.92 g/mol
Exact Mass626.49
IUPAC NameN-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide
SMILESCC(C)CC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](OC(C)C)C(C)[C@@H](C)[C@H]3C)C(CC(=O)NCN)[C@@H](C)[C@H]2C)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C35H66N2O7/c1-18(2)13-29-23(8)20(5)26(11)33(42-29)39-15-31-25(10)22(7)28(14-32(38)37-17-36)35(44-31)40-16-30-24(9)21(6)27(12)34(43-30)41-19(3)4/h18-31,33-35H,13-17,36H2,1-12H3,(H,37,38)/t20-,21-,22-,23+,24+,25+,26?,27?,28?,29?,30?,31?,33+,34+,35+/m0/s1
InChIKeyPUVXUZMWOQUSEY-GCIBCTAUSA-N
XLogP5.79
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide?
The IUPAC name of N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide (CID 59445431) is N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide is CC(C)CC1O[C@@H](OCC2O[C@@H](OCC3O[C@@H](OC(C)C)C(C)[C@@H](C)[C@H]3C)C(CC(=O)NCN)[C@@H](C)[C@H]2C)C(C)[C@@H](C)[C@H]1C.
What is the InChIKey of N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide?
The InChIKey is PUVXUZMWOQUSEY-GCIBCTAUSA-N. The full InChI is InChI=1S/C35H66N2O7/c1-18(2)13-29-23(8)20(5)26(11)33(42-29)39-15-31-25(10)22(7)28(14-32(38)37-17-36)35(44-31)40-16-30-24(9)21(6)27(12)34(43-30)41-19(3)4/h18-31,33-35H,13-17,36H2,1-12H3,(H,37,38)/t20-,21-,22-,23+,24+,25+,26?,27?,28?,29?,30?,31?,33+,34+,35+/m0/s1.
What are the key properties of N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide?
N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide has a molecular weight of 626.92 g/mol, XLogP of 5.79, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)-2-[(2R,4S,5R)-4,5-dimethyl-6-[[(2R,4S,5R)-3,4,5-trimethyl-6-(2-methylpropyl)oxan-2-yl]oxymethyl]-2-[[(3R,4S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 59445431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).