4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

C23H43F2N5O11 — CID 91036098

IUPAC4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
SMILESCCNC1CC(NC(=O)C(O)C(F)(F)CN)C(O)C(OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3N)C2O)C1
InChIInChI=1S/C23H43F2N5O11/c1-2-29-8-3-9(30-20(37)19(36)23(24,25)7-27)14(32)10(4-8)38-22-17(35)18(12(6-31)40-22)41-21-13(28)16(34)15(33)11(5-26)39-21/h8-19,21-22,29,31-36H,2-7,26-28H2,1H3,(H,30,37)
InChIKeyHAXJITYHRZLIGN-UHFFFAOYSA-N
MW603.62 g/mol
LogP-5.86
Rot. Bonds12

About 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide

4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (PubChem CID 91036098) has the molecular formula C23H43F2N5O11 and a molecular weight of 603.62 g/mol. Its IUPAC name is 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.

Molecular Properties

Compound Name4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
PubChem CID91036098
Molecular FormulaC23H43F2N5O11
Molecular Weight603.62 g/mol
Exact Mass603.29
IUPAC Name4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
SMILESCCNC1CC(NC(=O)C(O)C(F)(F)CN)C(O)C(OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3N)C2O)C1
InChIInChI=1S/C23H43F2N5O11/c1-2-29-8-3-9(30-20(37)19(36)23(24,25)7-27)14(32)10(4-8)38-22-17(35)18(12(6-31)40-22)41-21-13(28)16(34)15(33)11(5-26)39-21/h8-19,21-22,29,31-36H,2-7,26-28H2,1H3,(H,30,37)
InChIKeyHAXJITYHRZLIGN-UHFFFAOYSA-N
XLogP-5.86
TPSA277.49 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 5-5.86
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,4R,6S)-3-amino-6-(aminomethyl)-4-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
CID 51352022
4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-(methylaminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
CID 70957896
(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
CID 58520899
N-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2,4-dihydroxycyclohexyl]-3,3-difluoro-2-hydroxypropanamide
CID 123340517
(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,5S,6R)-3-amino-5-hydroxy-6-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
CID 70957443
(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[[(2S,3R)-3-amino-6-[(3-aminopropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
CID 70957998
4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide;(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide;(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
CID 160531546
4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide
CID 67818890
4-amino-N-[(2R,3R)-5-amino-4-[(3S,4R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 23305069
(2S)-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-(diaminomethylideneamino)-2-hydroxybutanamide
CID 89137890
(3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
CID 70847910
(6R)-5-amino-2-(aminomethyl)-6-[(2R,5S)-5-[(6R)-3,5-diamino-2,6-dihydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol
CID 70863978

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?
The IUPAC name of 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide (CID 91036098) is 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide.
What is the SMILES notation for 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?
The canonical SMILES for 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is CCNC1CC(NC(=O)C(O)C(F)(F)CN)C(O)C(OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3N)C2O)C1.
What is the InChIKey of 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?
The InChIKey is HAXJITYHRZLIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43F2N5O11/c1-2-29-8-3-9(30-20(37)19(36)23(24,25)7-27)14(32)10(4-8)38-22-17(35)18(12(6-31)40-22)41-21-13(28)16(34)15(33)11(5-26)39-21/h8-19,21-22,29,31-36H,2-7,26-28H2,1H3,(H,30,37).
What are the key properties of 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide?
4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide has a molecular weight of 603.62 g/mol, XLogP of -5.86, 12 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-(ethylamino)-2-hydroxycyclohexyl]-3,3-difluoro-2-hydroxybutanamide is sourced from PubChem (CID 91036098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).