4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(2,3-dihydroxypropylamino)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

C26H49N5O9 — CID 155171750

IUPAC4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(2,3-dihydroxypropylamino)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]3CCC=C(CNCC(O)CO)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
InChIInChI=1S/C26H49N5O9/c1-14-13-37-26(22(35)21(14)29-2)40-25-18(31-19(34)6-4-8-27)9-17(28)24(23(25)36)39-20-7-3-5-16(38-20)11-30-10-15(33)12-32/h5,14-15,17-18,20-26,29-30,32-33,35-36H,3-4,6-13,27-28H2,1-2H3,(H,31,34)/t14-,15?,17+,18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
InChIKeyNGFKNLBYFCBASY-CMKUJFIDSA-N
MW575.70 g/mol
LogP-3.02
Rot. Bonds14

About 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(2,3-dihydroxypropylamino)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)-6-[(2,3-dihydroxypropylamino)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 155171750) has the molecular formula C26H49N5O9 and a molecular weight of 575.70 g/mol. Its IUPAC name is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(2,3-dihydroxypropylamino)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)-6-[(2,3-dihydroxypropylamino)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 CID155171750
Molecular FormulaC26H49N5O9
Molecular Weight575.70 g/mol
Exact Mass575.35
IUPAC Name4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(2,3-dihydroxypropylamino)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]3CCC=C(CNCC(O)CO)O3)[C@@H](N)C[C@H]2NC(=O)CCCN)OC[C@H]1C
InChIInChI=1S/C26H49N5O9/c1-14-13-37-26(22(35)21(14)29-2)40-25-18(31-19(34)6-4-8-27)9-17(28)24(23(25)36)39-20-7-3-5-16(38-20)11-30-10-15(33)12-32/h5,14-15,17-18,20-26,29-30,32-33,35-36H,3-4,6-13,27-28H2,1-2H3,(H,31,34)/t14-,15?,17+,18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
InChIKeyNGFKNLBYFCBASY-CMKUJFIDSA-N
XLogP-3.02
TPSA223.04 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 5-3.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(2,3-dihydroxypropylamino)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)-6-[(2,3-dihydroxypropylamino)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)-6-[(2,3-dihydroxypropylamino)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 155171750) is 4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[[(2S)-6-[(2,3-dihydroxypropylamino)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)-6-[(2,3-dihydroxypropylamino)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)-6-[(2,3-dihydroxypropylamino)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]3CCC=C(CNCC(O)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-4-[[(2S)-6-[(2,3-dihydroxypropylamino)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 NGFKNLBYFCBASY-CMKUJFIDSA-N. The full InChI is InChI=1S/C26H49N5O9/c1-14-13-37-26(22(35)21(14)29-2)40-25-18(31-19(34)6-4-8-27)9-17(28)24(23(25)36)39-20-7-3-5-16(38-20)11-30-10-15(33)12-32/h5,14-15,17-18,20-26,29-30,32-33,35-36H,3-4,6-13,27-28H2,1-2H3,(H,31,34)/t14-,15?,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-4-[[(2S)-6-[(2,3-dihydroxypropylamino)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)-6-[(2,3-dihydroxypropylamino)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 575.70 g/mol, XLogP of -3.02, 14 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)-6-[(2,3-dihydroxypropylamino)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 155171750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).