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-hydroxy-2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide

C27H51N5O8 — CID 129288546

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-hydroxy-2-methylpropyl)amino]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(CNCC(C)CO)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
InChIInChI=1S/C27H51N5O8/c1-15(13-33)11-31-12-17-6-4-8-21(38-17)39-25-18(29)10-19(32-20(34)7-5-9-28)26(24(25)36)40-27-23(35)22(30-3)16(2)14-37-27/h6,15-16,18-19,21-27,30-31,33,35-36H,4-5,7-14,28-29H2,1-3H3,(H,32,34)/t15?,16-,18+,19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
InChIKeyVPHOZKMIKARJJW-IVRQXCPMSA-N
MW573.73 g/mol
LogP-1.75
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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide (PubChem CID 129288546) has the molecular formula C27H51N5O8 and a molecular weight of 573.73 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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide
PubChem CID129288546
Molecular FormulaC27H51N5O8
Molecular Weight573.73 g/mol
Exact Mass573.37
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-hydroxy-2-methylpropyl)amino]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(CNCC(C)CO)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
InChIInChI=1S/C27H51N5O8/c1-15(13-33)11-31-12-17-6-4-8-21(38-17)39-25-18(29)10-19(32-20(34)7-5-9-28)26(24(25)36)40-27-23(35)22(30-3)16(2)14-37-27/h6,15-16,18-19,21-27,30-31,33,35-36H,4-5,7-14,28-29H2,1-3H3,(H,32,34)/t15?,16-,18+,19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
InChIKeyVPHOZKMIKARJJW-IVRQXCPMSA-N
XLogP-1.75
TPSA202.81 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 5-1.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide (CID 129288546) 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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]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(CNCC(C)CO)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-hydroxy-2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide?
The InChIKey is VPHOZKMIKARJJW-IVRQXCPMSA-N. The full InChI is InChI=1S/C27H51N5O8/c1-15(13-33)11-31-12-17-6-4-8-21(38-17)39-25-18(29)10-19(32-20(34)7-5-9-28)26(24(25)36)40-27-23(35)22(30-3)16(2)14-37-27/h6,15-16,18-19,21-27,30-31,33,35-36H,4-5,7-14,28-29H2,1-3H3,(H,32,34)/t15?,16-,18+,19-,21-,22+,23-,24+,25-,26+,27-/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-hydroxy-2-methylpropyl)amino]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-hydroxy-2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide has a molecular weight of 573.73 g/mol, XLogP of -1.75, 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-hydroxy-2-methylpropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]cyclohexyl]butanamide is sourced from PubChem (CID 129288546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).