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

C26H49N5O8 — CID 129288424

IUPAC4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCCO)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
InChIInChI=1S/C26H49N5O8/c1-15-14-36-26(22(34)21(15)29-2)39-25-18(31-19(33)7-4-9-27)12-17(28)24(23(25)35)38-20-8-3-6-16(37-20)13-30-10-5-11-32/h6,15,17-18,20-26,29-30,32,34-35H,3-5,7-14,27-28H2,1-2H3,(H,31,33)/t15-,17+,18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
InChIKeyMEQLWDYUJCIBEI-DRPWRDHGSA-N
MW559.71 g/mol
LogP-1.99
Rot. Bonds14

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

4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide (PubChem CID 129288424) has the molecular formula C26H49N5O8 and a molecular weight of 559.71 g/mol. Its IUPAC name is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide
PubChem CID129288424
Molecular FormulaC26H49N5O8
Molecular Weight559.71 g/mol
Exact Mass559.36
IUPAC Name4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCCO)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
InChIInChI=1S/C26H49N5O8/c1-15-14-36-26(22(34)21(15)29-2)39-25-18(31-19(33)7-4-9-27)12-17(28)24(23(25)35)38-20-8-3-6-16(37-20)13-30-10-5-11-32/h6,15,17-18,20-26,29-30,32,34-35H,3-5,7-14,27-28H2,1-2H3,(H,31,33)/t15-,17+,18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
InChIKeyMEQLWDYUJCIBEI-DRPWRDHGSA-N
XLogP-1.99
TPSA202.81 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 5-1.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]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-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide?
The IUPAC name of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide (CID 129288424) is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide.
What is the SMILES notation for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide?
The canonical SMILES for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CCC=C(CNCCCO)O3)[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-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide?
The InChIKey is MEQLWDYUJCIBEI-DRPWRDHGSA-N. The full InChI is InChI=1S/C26H49N5O8/c1-15-14-36-26(22(34)21(15)29-2)39-25-18(31-19(33)7-4-9-27)12-17(28)24(23(25)35)38-20-8-3-6-16(37-20)13-30-10-5-11-32/h6,15,17-18,20-26,29-30,32,34-35H,3-5,7-14,27-28H2,1-2H3,(H,31,33)/t15-,17+,18-,20-,21+,22-,23+,24-,25+,26-/m1/s1.
What are the key properties of 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide?
4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide has a molecular weight of 559.71 g/mol, XLogP of -1.99, 14 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-3-hydroxy-2-[(2R,3R,4S,5S)-3-hydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-[[(2S)-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide is sourced from PubChem (CID 129288424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).