(2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide

C28H55FN10O12 — CID 71678475

IUPAC(2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
SMILESNCC[C@H](O)C(=O)N[C@@H]1C[C@@H](N)[C@@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](F)[C@@H]1O[C@@H]1O[C@@H](CNC(=O)[C@H](N)CCCN=C(N)N)[C@H](O)[C@@H](N)[C@@H]1O
InChIInChI=1S/C28H55FN10O12/c29-15-22(50-27-21(45)20(44)18(42)13(7-31)48-27)10(33)6-11(39-25(47)12(40)3-4-30)23(15)51-26-19(43)16(34)17(41)14(49-26)8-38-24(46)9(32)2-1-5-37-28(35)36/h9-23,26-27,40-45H,1-8,30-34H2,(H,38,46)(H,39,47)(H4,35,36,37)/t9-,10-,11-,12+,13-,14+,15+,16-,17+,18-,19+,20+,21-,22-,23-,26+,27+/m1/s1
InChIKeyQPMRHJJWJNXNGH-NRURDSHXSA-N
MW742.80 g/mol
LogP-8.94
Rot. Bonds16

About (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide

(2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 71678475) has the molecular formula C28H55FN10O12 and a molecular weight of 742.80 g/mol. Its IUPAC name is (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
PubChem CID71678475
Molecular FormulaC28H55FN10O12
Molecular Weight742.80 g/mol
Exact Mass742.40
IUPAC Name(2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
SMILESNCC[C@H](O)C(=O)N[C@@H]1C[C@@H](N)[C@@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](F)[C@@H]1O[C@@H]1O[C@@H](CNC(=O)[C@H](N)CCCN=C(N)N)[C@H](O)[C@@H](N)[C@@H]1O
InChIInChI=1S/C28H55FN10O12/c29-15-22(50-27-21(45)20(44)18(42)13(7-31)48-27)10(33)6-11(39-25(47)12(40)3-4-30)23(15)51-26-19(43)16(34)17(41)14(49-26)8-38-24(46)9(32)2-1-5-37-28(35)36/h9-23,26-27,40-45H,1-8,30-34H2,(H,38,46)(H,39,47)(H4,35,36,37)/t9-,10-,11-,12+,13-,14+,15+,16-,17+,18-,19+,20+,21-,22-,23-,26+,27+/m1/s1
InChIKeyQPMRHJJWJNXNGH-NRURDSHXSA-N
XLogP-8.94
TPSA411.00 Ų
H-Bond Donors15
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.80
LogP ≤ 5-8.94
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide with MolForge

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Related Compounds

4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2R,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 13019023
(2S)-4-amino-N-[(1R,2R,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 124835987
(2S)-2-amino-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide
CID 3006652
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;hydrochloride
CID 66872570
(2S)-4-amino-N-[(1S,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-2-hydroxybutanamide
CID 156903266
(2S)-2-amino-5-(diaminomethylideneamino)-N-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl]pentanamide
CID 11733767
(2R)-4-amino-N-[(1S,4R)-5-amino-4-[(2S,5R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 139025063
(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4R,5S,6R)-6-(aminomethyl)-3-(3-aminopropylamino)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 67818784
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;hexadecanoic acid
CID 23651590
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;tetradecanoic acid
CID 66651624
(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
(2S)-4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide;sulfuric acid
CID 171394378

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide (CID 71678475) is (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide is NCC[C@H](O)C(=O)N[C@@H]1C[C@@H](N)[C@@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](F)[C@@H]1O[C@@H]1O[C@@H](CNC(=O)[C@H](N)CCCN=C(N)N)[C@H](O)[C@@H](N)[C@@H]1O.
What is the InChIKey of (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is QPMRHJJWJNXNGH-NRURDSHXSA-N. The full InChI is InChI=1S/C28H55FN10O12/c29-15-22(50-27-21(45)20(44)18(42)13(7-31)48-27)10(33)6-11(39-25(47)12(40)3-4-30)23(15)51-26-19(43)16(34)17(41)14(49-26)8-38-24(46)9(32)2-1-5-37-28(35)36/h9-23,26-27,40-45H,1-8,30-34H2,(H,38,46)(H,39,47)(H4,35,36,37)/t9-,10-,11-,12+,13-,14+,15+,16-,17+,18-,19+,20+,21-,22-,23-,26+,27+/m1/s1.
What are the key properties of (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide?
(2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 742.80 g/mol, XLogP of -8.94, 16 rotatable bonds, 15 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[[(2S,3R,4R,5S,6S)-4-amino-6-[(1R,2S,3R,4R,6R)-4-amino-6-[[(2S)-4-amino-2-hydroxybutanoyl]amino]-3-[(2S,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 71678475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).