4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide

C25H49N7O7 — CID 129288364

IUPAC4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCN)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
InChIInChI=1S/C25H49N7O7/c1-13-12-36-25(20(34)19(13)30-2)39-23-17(32-18(33)4-3-7-26)10-16(29)22(21(23)35)38-24-15(28)6-5-14(37-24)11-31-9-8-27/h5,13,15-17,19-25,30-31,34-35H,3-4,6-12,26-29H2,1-2H3,(H,32,33)/t13-,15-,16+,17-,19+,20-,21+,22-,23+,24-,25-/m1/s1
InChIKeyFUNHTVPPQAPIPR-QKUPKMIXSA-N
MW559.71 g/mol
LogP-3.48
Rot. Bonds13

About 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide

4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide (PubChem CID 129288364) has the molecular formula C25H49N7O7 and a molecular weight of 559.71 g/mol. Its IUPAC name is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide
PubChem CID129288364
Molecular FormulaC25H49N7O7
Molecular Weight559.71 g/mol
Exact Mass559.37
IUPAC Name4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCN)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
InChIInChI=1S/C25H49N7O7/c1-13-12-36-25(20(34)19(13)30-2)39-23-17(32-18(33)4-3-7-26)10-16(29)22(21(23)35)38-24-15(28)6-5-14(37-24)11-31-9-8-27/h5,13,15-17,19-25,30-31,34-35H,3-4,6-12,26-29H2,1-2H3,(H,32,33)/t13-,15-,16+,17-,19+,20-,21+,22-,23+,24-,25-/m1/s1
InChIKeyFUNHTVPPQAPIPR-QKUPKMIXSA-N
XLogP-3.48
TPSA234.62 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 5-3.48
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide?
The IUPAC name of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide (CID 129288364) is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide.
What is the SMILES notation for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide?
The canonical SMILES for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CNCCN)=CC[C@H]3N)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C.
What is the InChIKey of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide?
The InChIKey is FUNHTVPPQAPIPR-QKUPKMIXSA-N. The full InChI is InChI=1S/C25H49N7O7/c1-13-12-36-25(20(34)19(13)30-2)39-23-17(32-18(33)4-3-7-26)10-16(29)22(21(23)35)38-24-15(28)6-5-14(37-24)11-31-9-8-27/h5,13,15-17,19-25,30-31,34-35H,3-4,6-12,26-29H2,1-2H3,(H,32,33)/t13-,15-,16+,17-,19+,20-,21+,22-,23+,24-,25-/m1/s1.
What are the key properties of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide?
4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide has a molecular weight of 559.71 g/mol, XLogP of -3.48, 13 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S,3R)-3-amino-6-[(2-aminoethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxycyclohexyl]butanamide is sourced from PubChem (CID 129288364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).