N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide

C32H40F13N3O13 — CID 177421675

IUPACN-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide
SMILESCC(C)(CNC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/[N+]([O-])=C/c1ccc(CNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1
InChIInChI=1S/C32H40F13N3O13/c1-26(2,12-47-17(52)7-27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)45)48(59)9-14-5-3-13(4-6-14)8-46-24(58)21(56)20(55)23(15(51)10-49)61-25-22(57)19(54)18(53)16(11-50)60-25/h3-6,9,15-16,18-23,25,49-51,53-57H,7-8,10-12H2,1-2H3,(H,46,58)(H,47,52)/b48-9-/t15-,16-,18+,19+,20-,21-,22-,23-,25+/m1/s1
InChIKeyBBLRDNSSWXGIGE-XMZIFGIZSA-N
MW921.65 g/mol
LogP-0.48
Rot. Bonds20

About N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide

N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide (PubChem CID 177421675) has the molecular formula C32H40F13N3O13 and a molecular weight of 921.65 g/mol. Its IUPAC name is N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide.

Molecular Properties

Compound NameN-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide
PubChem CID177421675
Molecular FormulaC32H40F13N3O13
Molecular Weight921.65 g/mol
Exact Mass921.24
IUPAC NameN-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide
SMILESCC(C)(CNC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/[N+]([O-])=C/c1ccc(CNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1
InChIInChI=1S/C32H40F13N3O13/c1-26(2,12-47-17(52)7-27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)45)48(59)9-14-5-3-13(4-6-14)8-46-24(58)21(56)20(55)23(15(51)10-49)61-25-22(57)19(54)18(53)16(11-50)60-25/h3-6,9,15-16,18-23,25,49-51,53-57H,7-8,10-12H2,1-2H3,(H,46,58)(H,47,52)/b48-9-/t15-,16-,18+,19+,20-,21-,22-,23-,25+/m1/s1
InChIKeyBBLRDNSSWXGIGE-XMZIFGIZSA-N
XLogP-0.48
TPSA264.57 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.65
LogP ≤ 5-0.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?
The IUPAC name of N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide (CID 177421675) is N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide.
What is the SMILES notation for N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?
The canonical SMILES for N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide is CC(C)(CNC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)/[N+]([O-])=C/c1ccc(CNC(=O)[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)CO)cc1.
What is the InChIKey of N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?
The InChIKey is BBLRDNSSWXGIGE-XMZIFGIZSA-N. The full InChI is InChI=1S/C32H40F13N3O13/c1-26(2,12-47-17(52)7-27(33,34)28(35,36)29(37,38)30(39,40)31(41,42)32(43,44)45)48(59)9-14-5-3-13(4-6-14)8-46-24(58)21(56)20(55)23(15(51)10-49)61-25-22(57)19(54)18(53)16(11-50)60-25/h3-6,9,15-16,18-23,25,49-51,53-57H,7-8,10-12H2,1-2H3,(H,46,58)(H,47,52)/b48-9-/t15-,16-,18+,19+,20-,21-,22-,23-,25+/m1/s1.
What are the key properties of N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide?
N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide has a molecular weight of 921.65 g/mol, XLogP of -0.48, 20 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoylamino)propan-2-yl]-1-[4-[[[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]methyl]phenyl]methanimine oxide is sourced from PubChem (CID 177421675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).