4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide

C25H47N5O10 — CID 129132810

IUPAC4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide
SMILESCO[C@@H]1CC(O)C(O)C(COCCOCCOCCOCCn2cc(COC(C)(C)NC(=O)CCCN)nn2)O1
InChIInChI=1S/C25H47N5O10/c1-25(2,27-22(32)5-4-6-26)39-17-19-16-30(29-28-19)7-8-35-9-10-36-11-12-37-13-14-38-18-21-24(33)20(31)15-23(34-3)40-21/h16,20-21,23-24,31,33H,4-15,17-18,26H2,1-3H3,(H,27,32)/t20?,21?,23-,24?/m0/s1
InChIKeyKHWOGTKTOIKDSP-VYDPGFJDSA-N
MW577.68 g/mol
LogP-1.06
Rot. Bonds22

About 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide

4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide (PubChem CID 129132810) has the molecular formula C25H47N5O10 and a molecular weight of 577.68 g/mol. Its IUPAC name is 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide.

Molecular Properties

Compound Name4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide
PubChem CID129132810
Molecular FormulaC25H47N5O10
Molecular Weight577.68 g/mol
Exact Mass577.33
IUPAC Name4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide
SMILESCO[C@@H]1CC(O)C(O)C(COCCOCCOCCOCCn2cc(COC(C)(C)NC(=O)CCCN)nn2)O1
InChIInChI=1S/C25H47N5O10/c1-25(2,27-22(32)5-4-6-26)39-17-19-16-30(29-28-19)7-8-35-9-10-36-11-12-37-13-14-38-18-21-24(33)20(31)15-23(34-3)40-21/h16,20-21,23-24,31,33H,4-15,17-18,26H2,1-3H3,(H,27,32)/t20?,21?,23-,24?/m0/s1
InChIKeyKHWOGTKTOIKDSP-VYDPGFJDSA-N
XLogP-1.06
TPSA190.90 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide?
The IUPAC name of 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide (CID 129132810) is 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide.
What is the SMILES notation for 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide?
The canonical SMILES for 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide is CO[C@@H]1CC(O)C(O)C(COCCOCCOCCOCCn2cc(COC(C)(C)NC(=O)CCCN)nn2)O1.
What is the InChIKey of 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide?
The InChIKey is KHWOGTKTOIKDSP-VYDPGFJDSA-N. The full InChI is InChI=1S/C25H47N5O10/c1-25(2,27-22(32)5-4-6-26)39-17-19-16-30(29-28-19)7-8-35-9-10-36-11-12-37-13-14-38-18-21-24(33)20(31)15-23(34-3)40-21/h16,20-21,23-24,31,33H,4-15,17-18,26H2,1-3H3,(H,27,32)/t20?,21?,23-,24?/m0/s1.
What are the key properties of 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide?
4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide has a molecular weight of 577.68 g/mol, XLogP of -1.06, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[[1-[2-[2-[2-[2-[[(6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]butanamide is sourced from PubChem (CID 129132810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).