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

C25H43N5O10 — CID 15574872

IUPACN-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3NC(C)=O)[C@@H](NC(C)=O)C[C@H]2NC(C)=O)OC[C@]1(C)O
InChIInChI=1S/C25H43N5O10/c1-11(31)28-15-7-6-14(9-26)38-23(15)39-20-16(29-12(2)32)8-17(30-13(3)33)21(18(20)34)40-24-19(35)22(27-5)25(4,36)10-37-24/h6,15-24,27,34-36H,7-10,26H2,1-5H3,(H,28,31)(H,29,32)(H,30,33)/t15-,16+,17-,18+,19-,20-,21+,22-,23-,24-,25+/m1/s1
InChIKeyMHAPKCAVDAKHDV-SKICURFCSA-N
MW573.64 g/mol
LogP-3.32
Rot. Bonds9

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

N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide (PubChem CID 15574872) has the molecular formula C25H43N5O10 and a molecular weight of 573.64 g/mol. Its IUPAC name is N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide
PubChem CID15574872
Molecular FormulaC25H43N5O10
Molecular Weight573.64 g/mol
Exact Mass573.30
IUPAC NameN-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide
SMILESCN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3NC(C)=O)[C@@H](NC(C)=O)C[C@H]2NC(C)=O)OC[C@]1(C)O
InChIInChI=1S/C25H43N5O10/c1-11(31)28-15-7-6-14(9-26)38-23(15)39-20-16(29-12(2)32)8-17(30-13(3)33)21(18(20)34)40-24-19(35)22(27-5)25(4,36)10-37-24/h6,15-24,27,34-36H,7-10,26H2,1-5H3,(H,28,31)(H,29,32)(H,30,33)/t15-,16+,17-,18+,19-,20-,21+,22-,23-,24-,25+/m1/s1
InChIKeyMHAPKCAVDAKHDV-SKICURFCSA-N
XLogP-3.32
TPSA222.96 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 5-3.32
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-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)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide?
The IUPAC name of N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide (CID 15574872) is N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide is CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3NC(C)=O)[C@@H](NC(C)=O)C[C@H]2NC(C)=O)OC[C@]1(C)O.
What is the InChIKey of N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide?
The InChIKey is MHAPKCAVDAKHDV-SKICURFCSA-N. The full InChI is InChI=1S/C25H43N5O10/c1-11(31)28-15-7-6-14(9-26)38-23(15)39-20-16(29-12(2)32)8-17(30-13(3)33)21(18(20)34)40-24-19(35)22(27-5)25(4,36)10-37-24/h6,15-24,27,34-36H,7-10,26H2,1-5H3,(H,28,31)(H,29,32)(H,30,33)/t15-,16+,17-,18+,19-,20-,21+,22-,23-,24-,25+/m1/s1.
What are the key properties of N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide?
N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide has a molecular weight of 573.64 g/mol, XLogP of -3.32, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-6-(aminomethyl)-2-[(1R,2S,3S,4R,6S)-4,6-diacetamido-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4-dihydro-2H-pyran-3-yl]acetamide is sourced from PubChem (CID 15574872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).