(3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid

C22H42N6O12 — CID 58658399

IUPAC(3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid
SMILESNC1CC(O)C(CNC(=O)[C@@H](N)CC(=O)O)OC1OC1C(N)CC(N)C(OC2OC(CO)C(O)C(N)C2O)C1O
InChIInChI=1S/C22H42N6O12/c23-6-1-7(24)19(40-22-16(34)14(27)15(33)12(5-29)38-22)17(35)18(6)39-21-9(26)2-10(30)11(37-21)4-28-20(36)8(25)3-13(31)32/h6-12,14-19,21-22,29-30,33-35H,1-5,23-27H2,(H,28,36)(H,31,32)/t6?,7?,8-,9?,10?,11?,12?,14?,15?,16?,17?,18?,19?,21?,22?/m0/s1
InChIKeyOKHJJNHOWDUUTC-NJHMMOAWSA-N
MW582.61 g/mol
LogP-7.34
Rot. Bonds10

About (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid

(3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid (PubChem CID 58658399) has the molecular formula C22H42N6O12 and a molecular weight of 582.61 g/mol. Its IUPAC name is (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid
PubChem CID58658399
Molecular FormulaC22H42N6O12
Molecular Weight582.61 g/mol
Exact Mass582.29
IUPAC Name(3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid
SMILESNC1CC(O)C(CNC(=O)[C@@H](N)CC(=O)O)OC1OC1C(N)CC(N)C(OC2OC(CO)C(O)C(N)C2O)C1O
InChIInChI=1S/C22H42N6O12/c23-6-1-7(24)19(40-22-16(34)14(27)15(33)12(5-29)38-22)17(35)18(6)39-21-9(26)2-10(30)11(37-21)4-28-20(36)8(25)3-13(31)32/h6-12,14-19,21-22,29-30,33-35H,1-5,23-27H2,(H,28,36)(H,31,32)/t6?,7?,8-,9?,10?,11?,12?,14?,15?,16?,17?,18?,19?,21?,22?/m0/s1
InChIKeyOKHJJNHOWDUUTC-NJHMMOAWSA-N
XLogP-7.34
TPSA334.57 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 5-7.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[[(2R,3S,4S,5R,6R)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]-2-methylpropanamide
CID 71503173
(3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 176612034
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 131839603
[4-amino-6-[4,6-diamino-3-[3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylcarbamic acid
CID 162957026
[(2S,3R,4R,5S,6R)-4-amino-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,5R,6S)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methylcarbamic acid
CID 162957027
(2S)-2-amino-N-[(2S)-1-[[(2R,3S,4R,5R,6R)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3S,4S,5S,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]-1-oxopropan-2-yl]propanamide
CID 90663280
N-[[(2R,3S,5R,6R)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
CID 169447187
(2S,3R,4S,5S,6R)-4-amino-2-[(2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol;hexadecanoic acid
CID 23651589
(2S)-3-amino-N-[(1R,2S,3S,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(3-aminocyclobutyl)methylamino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxypropanamide
CID 67891882
(3S)-5-amino-1-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,5S,6R)-3-amino-6-[[(2-amino-3-hydroxypropyl)amino]methyl]-5-hydroxyoxan-2-yl]oxy-2-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]-3-hydroxypentan-2-one
CID 159526491
(2R,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 10096224
(2R,3R,4S,5S,6R)-4-amino-2-[(1S,2R,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-fluorocyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol
CID 10528315

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid (CID 58658399) is (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid is NC1CC(O)C(CNC(=O)[C@@H](N)CC(=O)O)OC1OC1C(N)CC(N)C(OC2OC(CO)C(O)C(N)C2O)C1O.
What is the InChIKey of (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is OKHJJNHOWDUUTC-NJHMMOAWSA-N. The full InChI is InChI=1S/C22H42N6O12/c23-6-1-7(24)19(40-22-16(34)14(27)15(33)12(5-29)38-22)17(35)18(6)39-21-9(26)2-10(30)11(37-21)4-28-20(36)8(25)3-13(31)32/h6-12,14-19,21-22,29-30,33-35H,1-5,23-27H2,(H,28,36)(H,31,32)/t6?,7?,8-,9?,10?,11?,12?,14?,15?,16?,17?,18?,19?,21?,22?/m0/s1.
What are the key properties of (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid?
(3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 582.61 g/mol, XLogP of -7.34, 10 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 58658399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).