N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide

C19H37N5O6 — CID 46174030

IUPACN-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide
SMILESCCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(=O)CNC=O)[C@@H](OC)C[C@@H]2N)O1
InChIInChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25)/t11-,12+,13-,14-,16+,17+,18+,19+/m0/s1
InChIKeyHEQBQGYOPQNTBN-XIDLQPTCSA-N
MW431.53 g/mol
LogP-2.51
Rot. Bonds10

About N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide

N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide (PubChem CID 46174030) has the molecular formula C19H37N5O6 and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide
PubChem CID46174030
Molecular FormulaC19H37N5O6
Molecular Weight431.53 g/mol
Exact Mass431.27
IUPAC NameN-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide
SMILESCCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(=O)CNC=O)[C@@H](OC)C[C@@H]2N)O1
InChIInChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25)/t11-,12+,13-,14-,16+,17+,18+,19+/m0/s1
InChIKeyHEQBQGYOPQNTBN-XIDLQPTCSA-N
XLogP-2.51
TPSA161.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 5-2.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide?
The IUPAC name of N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide (CID 46174030) is N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide.
What is the SMILES notation for N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide?
The canonical SMILES for N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide is CCNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(=O)CNC=O)[C@@H](OC)C[C@@H]2N)O1.
What is the InChIKey of N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide?
The InChIKey is HEQBQGYOPQNTBN-XIDLQPTCSA-N. The full InChI is InChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25)/t11-,12+,13-,14-,16+,17+,18+,19+/m0/s1.
What are the key properties of N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide?
N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide has a molecular weight of 431.53 g/mol, XLogP of -2.51, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R,4S,6S)-4-amino-3-[(2R,3R,6S)-3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide is sourced from PubChem (CID 46174030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).