N-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide

C30H58N6O14 — CID 91112282

IUPACN-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide
SMILESCCCC(O)C(=O)NC1CC(N)C(OC2OC(CNCCO)CCC2N)C(OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3N)C2O)C1O
InChIInChI=1S/C30H58N6O14/c1-2-3-16(39)27(44)36-15-8-14(33)24(48-28-13(32)5-4-12(45-28)10-35-6-7-37)26(20(15)40)50-30-23(43)25(18(11-38)47-30)49-29-19(34)22(42)21(41)17(9-31)46-29/h12-26,28-30,35,37-43H,2-11,31-34H2,1H3,(H,36,44)
InChIKeyNYSVYQLNIPIKRZ-UHFFFAOYSA-N
MW726.82 g/mol
LogP-6.90
Rot. Bonds16

About N-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide

N-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide (PubChem CID 91112282) has the molecular formula C30H58N6O14 and a molecular weight of 726.82 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-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide.

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-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide
PubChem CID91112282
Molecular FormulaC30H58N6O14
Molecular Weight726.82 g/mol
Exact Mass726.40
IUPAC NameN-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide
SMILESCCCC(O)C(=O)NC1CC(N)C(OC2OC(CNCCO)CCC2N)C(OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3N)C2O)C1O
InChIInChI=1S/C30H58N6O14/c1-2-3-16(39)27(44)36-15-8-14(33)24(48-28-13(32)5-4-12(45-28)10-35-6-7-37)26(20(15)40)50-30-23(43)25(18(11-38)47-30)49-29-19(34)22(42)21(41)17(9-31)46-29/h12-26,28-30,35,37-43H,2-11,31-34H2,1H3,(H,36,44)
InChIKeyNYSVYQLNIPIKRZ-UHFFFAOYSA-N
XLogP-6.90
TPSA342.20 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.82
LogP ≤ 5-6.90
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze N-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide with MolForge

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Related Compounds

(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)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 56839815
2-[(1S,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-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide
CID 159198550
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
(3S,4R,6S)-5-amino-6-[(1R,2R,4R)-6-amino-2-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-3-hydroxy-4-methylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol;(2S)-N-[(1R,3R,4R)-5-amino-4-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide;(3S)-1-[(1S,3R,4R)-5-amino-4-[(2S,4R,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroxycyclohexyl]-3-hydroxyhexan-2-one;methane
CID 161283665
(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 102093890
(2S)-4-amino-N-[(1R,4R)-5-amino-4-[(2S,5S)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxybutanamide
CID 126676897
(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,6S)-3-amino-6-[(3-hydroxypropylamino)methyl]oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 67891593
2-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-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 70958627
(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,5S,6R)-3-amino-6-[(3-aminopropylamino)methyl]-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
CID 70957403
(2S,3S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-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,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-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;3-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]oxan-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]-1-hydroxycyclobutane-1-carboxamide
CID 159119679

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-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide?
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-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide (CID 91112282) is N-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide.
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-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide?
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-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide is CCCC(O)C(=O)NC1CC(N)C(OC2OC(CNCCO)CCC2N)C(OC2OC(CO)C(OC3OC(CN)C(O)C(O)C3N)C2O)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-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide?
The InChIKey is NYSVYQLNIPIKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N6O14/c1-2-3-16(39)27(44)36-15-8-14(33)24(48-28-13(32)5-4-12(45-28)10-35-6-7-37)26(20(15)40)50-30-23(43)25(18(11-38)47-30)49-29-19(34)22(42)21(41)17(9-31)46-29/h12-26,28-30,35,37-43H,2-11,31-34H2,1H3,(H,36,44).
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-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide?
N-[5-amino-3-[4-[3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide has a molecular weight of 726.82 g/mol, XLogP of -6.90, 16 rotatable bonds, 13 hydrogen bond donors, and 19 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-4-[3-amino-6-[(2-hydroxyethylamino)methyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]-2-hydroxypentanamide is sourced from PubChem (CID 91112282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).