2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide

C17H35N5O6 — CID 162899434

IUPAC2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide
SMILESCO[C@H]1[C@H](O)[C@H](N)[C@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)CN
InChIInChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8-,9+,11-,12+,13+,14-,15-,16+,17-/m0/s1
InChIKeyBIDUPMYXGFNAEJ-SHUNSFQCSA-N
MW405.50 g/mol
LogP-3.59
Rot. Bonds6

About 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide

2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide (PubChem CID 162899434) has the molecular formula C17H35N5O6 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide.

Molecular Properties

Compound Name2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide
PubChem CID162899434
Molecular FormulaC17H35N5O6
Molecular Weight405.50 g/mol
Exact Mass405.26
IUPAC Name2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide
SMILESCO[C@H]1[C@H](O)[C@H](N)[C@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)CN
InChIInChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8-,9+,11-,12+,13+,14-,15-,16+,17-/m0/s1
InChIKeyBIDUPMYXGFNAEJ-SHUNSFQCSA-N
XLogP-3.59
TPSA192.54 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 5-3.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide?
The IUPAC name of 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide (CID 162899434) is 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide.
What is the SMILES notation for 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide?
The canonical SMILES for 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide is CO[C@H]1[C@H](O)[C@H](N)[C@H](O[C@@H]2O[C@@H]([C@H](C)N)CC[C@@H]2N)[C@@H](O)[C@H]1N(C)C(=O)CN.
What is the InChIKey of 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide?
The InChIKey is BIDUPMYXGFNAEJ-SHUNSFQCSA-N. The full InChI is InChI=1S/C17H35N5O6/c1-7(19)9-5-4-8(20)17(27-9)28-15-11(21)13(24)16(26-3)12(14(15)25)22(2)10(23)6-18/h7-9,11-17,24-25H,4-6,18-21H2,1-3H3/t7-,8-,9+,11-,12+,13+,14-,15-,16+,17-/m0/s1.
What are the key properties of 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide?
2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide has a molecular weight of 405.50 g/mol, XLogP of -3.59, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1R,2S,3S,4S,5R,6R)-4-amino-3-[(2S,3S,6R)-3-amino-6-[(1S)-1-aminoethyl]oxan-2-yl]oxy-2,5-dihydroxy-6-methoxycyclohexyl]-N-methylacetamide is sourced from PubChem (CID 162899434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).