2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

C27H53N7O7 — CID 91615452

IUPAC2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCNC1C(O)C(OC2C(NCC(O)CN)CC(N)C(C3OC(CN)=CCC3NCC3CC(N)C3)C2O)OCC1(C)O
InChIInChI=1S/C27H53N7O7/c1-27(38)12-39-26(22(37)25(27)32-2)41-24-19(34-11-15(35)8-28)7-17(31)20(21(24)36)23-18(4-3-16(9-29)40-23)33-10-13-5-14(30)6-13/h3,13-15,17-26,32-38H,4-12,28-31H2,1-2H3
InChIKeyYMTUDYYIAWYDDA-UHFFFAOYSA-N
MW587.76 g/mol
LogP-4.26
Rot. Bonds12

About 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (PubChem CID 91615452) has the molecular formula C27H53N7O7 and a molecular weight of 587.76 g/mol. Its IUPAC name is 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.

Molecular Properties

Compound Name2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
PubChem CID91615452
Molecular FormulaC27H53N7O7
Molecular Weight587.76 g/mol
Exact Mass587.40
IUPAC Name2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
SMILESCNC1C(O)C(OC2C(NCC(O)CN)CC(N)C(C3OC(CN)=CCC3NCC3CC(N)C3)C2O)OCC1(C)O
InChIInChI=1S/C27H53N7O7/c1-27(38)12-39-26(22(37)25(27)32-2)41-24-19(34-11-15(35)8-28)7-17(31)20(21(24)36)23-18(4-3-16(9-29)40-23)33-10-13-5-14(30)6-13/h3,13-15,17-26,32-38H,4-12,28-31H2,1-2H3
InChIKeyYMTUDYYIAWYDDA-UHFFFAOYSA-N
XLogP-4.26
TPSA248.78 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 5-4.26
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Analyze 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-[(2-amino-3-hydroxypropyl)amino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 129288432
(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-4-amino-6-[(4-amino-2-hydroxybutyl)amino]-3-[(2R,3R)-3-amino-6-[(3-hydroxypropylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 146264309
(2S)-4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-6-(aminomethyl)-3-(2-hydroxyethylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 143810503
2-amino-N-[5-amino-4-[6-(aminomethyl)-3-(3-aminopropylamino)-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-1-hydroxycyclopropane-1-carboxamide
CID 91202111
N-[5-amino-4-[3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]formamide
CID 90909013
N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(3-amino-2-hydroxypropyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypyrrolidine-3-carboxamide
CID 149494394
(2R,3R,4S,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol
CID 124939004
(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[(2S,3R)-3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;methane
CID 132989516
(2S)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[[(5-amino-4-hydroxypentyl)amino]methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
CID 147429207
sodium;(2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;hydride
CID 173257820
(2R)-3-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(piperidin-4-ylmethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
CID 129288343
4-amino-N-[(1R,2S,3S,5S)-5-amino-4-[(2R,3R)-3-amino-6-[(2-hydroxyethylamino)methyl]-3,4-dihydro-2H-pyran-2-yl]-2-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-(methylamino)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2,3-dihydroxybutanamide
CID 146264312

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The IUPAC name of 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol (CID 91615452) is 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol.
What is the SMILES notation for 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The canonical SMILES for 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is CNC1C(O)C(OC2C(NCC(O)CN)CC(N)C(C3OC(CN)=CCC3NCC3CC(N)C3)C2O)OCC1(C)O.
What is the InChIKey of 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
The InChIKey is YMTUDYYIAWYDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N7O7/c1-27(38)12-39-26(22(37)25(27)32-2)41-24-19(34-11-15(35)8-28)7-17(31)20(21(24)36)23-18(4-3-16(9-29)40-23)33-10-13-5-14(30)6-13/h3,13-15,17-26,32-38H,4-12,28-31H2,1-2H3.
What are the key properties of 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol?
2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol has a molecular weight of 587.76 g/mol, XLogP of -4.26, 12 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-[3-[(3-aminocyclobutyl)methylamino]-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]-6-[(3-amino-2-hydroxypropyl)amino]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol is sourced from PubChem (CID 91615452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).