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

C20H36F2N4O12 — CID 123340517

IUPACN-[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
SMILESNCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(NC(=O)C(O)C(F)F)C3O)C2O)C(N)C(O)C1O
InChIInChI=1S/C20H36F2N4O12/c21-17(22)14(33)18(34)26-5-1-4(24)9(28)16(10(5)29)38-20-13(32)15(7(3-27)36-20)37-19-8(25)12(31)11(30)6(2-23)35-19/h4-17,19-20,27-33H,1-3,23-25H2,(H,26,34)
InChIKeyLQNVVNITIWBPMS-UHFFFAOYSA-N
MW562.52 g/mol
LogP-6.87
Rot. Bonds9

About 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

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 (PubChem CID 123340517) has the molecular formula C20H36F2N4O12 and a molecular weight of 562.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123340517
Molecular FormulaC20H36F2N4O12
Molecular Weight562.52 g/mol
Exact Mass562.23
IUPAC NameN-[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
SMILESNCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(NC(=O)C(O)C(F)F)C3O)C2O)C(N)C(O)C1O
InChIInChI=1S/C20H36F2N4O12/c21-17(22)14(33)18(34)26-5-1-4(24)9(28)16(10(5)29)38-20-13(32)15(7(3-27)36-20)37-19-8(25)12(31)11(30)6(2-23)35-19/h4-17,19-20,27-33H,1-3,23-25H2,(H,26,34)
InChIKeyLQNVVNITIWBPMS-UHFFFAOYSA-N
XLogP-6.87
TPSA285.69 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500562.52
LogP ≤ 5-6.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Related Compounds

(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
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
(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
(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
(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
(2R,3R,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2S,3S,4R,6S)-4,6-diamino-2-[(2S,3S,4S,5R)-4-[(3S,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 50986323
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-2-[(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-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 71307092
(3S,4R,6S)-5-amino-2-(aminomethyl)-6-[(1R,3R,4R)-4,6-diamino-2-[(3S,4R)-4-[(2R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 118213768
(2R,3R,4R,5R,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 124762242
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 24871322
(2S,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3S,4S,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2S,3S,4R,5R,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 98106378
(2R,3R,4R,5S,6S)-5-amino-2-(aminomethyl)-6-[(1S,2R,3R,4R,6S)-4,6-diamino-2-[(2R,3R,4S,5S)-4-[(2R,3R,4S,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 124858522

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(NC(=O)C(O)C(F)F)C3O)C2O)C(N)C(O)C1O.
What is the InChIKey of 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?
The InChIKey is LQNVVNITIWBPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F2N4O12/c21-17(22)14(33)18(34)26-5-1-4(24)9(28)16(10(5)29)38-20-13(32)15(7(3-27)36-20)37-19-8(25)12(31)11(30)6(2-23)35-19/h4-17,19-20,27-33H,1-3,23-25H2,(H,26,34).
What are the key properties of 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?
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 has a molecular weight of 562.52 g/mol, XLogP of -6.87, 9 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123340517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).