N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide

C23H43N5O8 — CID 155920453

IUPACN-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide
SMILESCCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@@H](NC)[C@H]1O
InChIInChI=1S/C23H43N5O8/c1-5-27-15-8-13(25)18(35-21-14(28-11(2)29)7-6-12(9-24)34-21)16(30)19(15)36-22-17(31)20(26-4)23(3,32)10-33-22/h6,13-22,26-27,30-32H,5,7-10,24-25H2,1-4H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-/m0/s1
InChIKeyGQIIPKQUZXGMPH-PWAQZHRDSA-N
MW517.62 g/mol
LogP-3.02
Rot. Bonds9

About N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide

N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide (PubChem CID 155920453) has the molecular formula C23H43N5O8 and a molecular weight of 517.62 g/mol. Its IUPAC name is N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide
PubChem CID155920453
Molecular FormulaC23H43N5O8
Molecular Weight517.62 g/mol
Exact Mass517.31
IUPAC NameN-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide
SMILESCCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@@H](NC)[C@H]1O
InChIInChI=1S/C23H43N5O8/c1-5-27-15-8-13(25)18(35-21-14(28-11(2)29)7-6-12(9-24)34-21)16(30)19(15)36-22-17(31)20(26-4)23(3,32)10-33-22/h6,13-22,26-27,30-32H,5,7-10,24-25H2,1-4H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-/m0/s1
InChIKeyGQIIPKQUZXGMPH-PWAQZHRDSA-N
XLogP-3.02
TPSA202.81 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 5-3.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide?
The IUPAC name of N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide (CID 155920453) is N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide is CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2NC(C)=O)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@@H](NC)[C@H]1O.
What is the InChIKey of N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide?
The InChIKey is GQIIPKQUZXGMPH-PWAQZHRDSA-N. The full InChI is InChI=1S/C23H43N5O8/c1-5-27-15-8-13(25)18(35-21-14(28-11(2)29)7-6-12(9-24)34-21)16(30)19(15)36-22-17(31)20(26-4)23(3,32)10-33-22/h6,13-22,26-27,30-32H,5,7-10,24-25H2,1-4H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,21+,22+,23-/m0/s1.
What are the key properties of N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide?
N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide has a molecular weight of 517.62 g/mol, XLogP of -3.02, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[(1R,2S,3S,4R,6S)-6-amino-3-[(2R,3R,4S,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-4-(ethylamino)-2-hydroxycyclohexyl]oxy-6-(aminomethyl)-3,4-dihydro-2H-pyran-3-yl]acetamide is sourced from PubChem (CID 155920453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).