1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide

C22H40F2N4O7 — CID 134292401

IUPAC1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)C1CCCN1C(=O)C(N)CCCCNCC(F)(F)C1(O)CC(O)C(O)C(CO)O1
InChIInChI=1S/C22H40F2N4O7/c1-13(2)27-19(32)15-7-5-9-28(15)20(33)14(25)6-3-4-8-26-12-21(23,24)22(34)10-16(30)18(31)17(11-29)35-22/h13-18,26,29-31,34H,3-12,25H2,1-2H3,(H,27,32)
InChIKeyXEHGALCOVSNOSE-UHFFFAOYSA-N
MW510.58 g/mol
LogP-1.58
Rot. Bonds12

About 1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide

1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 134292401) has the molecular formula C22H40F2N4O7 and a molecular weight of 510.58 g/mol. Its IUPAC name is 1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID134292401
Molecular FormulaC22H40F2N4O7
Molecular Weight510.58 g/mol
Exact Mass510.29
IUPAC Name1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCC(C)NC(=O)C1CCCN1C(=O)C(N)CCCCNCC(F)(F)C1(O)CC(O)C(O)C(CO)O1
InChIInChI=1S/C22H40F2N4O7/c1-13(2)27-19(32)15-7-5-9-28(15)20(33)14(25)6-3-4-8-26-12-21(23,24)22(34)10-16(30)18(31)17(11-29)35-22/h13-18,26,29-31,34H,3-12,25H2,1-2H3,(H,27,32)
InChIKeyXEHGALCOVSNOSE-UHFFFAOYSA-N
XLogP-1.58
TPSA177.61 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.58
LogP ≤ 5-1.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide (CID 134292401) is 1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide is CC(C)NC(=O)C1CCCN1C(=O)C(N)CCCCNCC(F)(F)C1(O)CC(O)C(O)C(CO)O1.
What is the InChIKey of 1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is XEHGALCOVSNOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F2N4O7/c1-13(2)27-19(32)15-7-5-9-28(15)20(33)14(25)6-3-4-8-26-12-21(23,24)22(34)10-16(30)18(31)17(11-29)35-22/h13-18,26,29-31,34H,3-12,25H2,1-2H3,(H,27,32).
What are the key properties of 1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide?
1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 510.58 g/mol, XLogP of -1.58, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[[2,2-difluoro-2-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]amino]hexanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 134292401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).