N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide

C23H43N5O13 — CID 163019545

IUPACN-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
SMILESCC(=O)NC1C(OC2C(N)CC(NC(=O)C(O)CCN)C(O)C2OC2OC(CO)C(O)C2O)OC(CN)C(O)C1O
InChIInChI=1S/C23H43N5O13/c1-7(30)27-13-17(35)15(33)11(5-25)38-22(13)40-19-8(26)4-9(28-21(37)10(31)2-3-24)14(32)20(19)41-23-18(36)16(34)12(6-29)39-23/h8-20,22-23,29,31-36H,2-6,24-26H2,1H3,(H,27,30)(H,28,37)
InChIKeyYWZWUOBLFGEYKH-UHFFFAOYSA-N
MW597.62 g/mol
LogP-7.61
Rot. Bonds11

About N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide

N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide (PubChem CID 163019545) has the molecular formula C23H43N5O13 and a molecular weight of 597.62 g/mol. Its IUPAC name is N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide.

Molecular Properties

Compound NameN-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
PubChem CID163019545
Molecular FormulaC23H43N5O13
Molecular Weight597.62 g/mol
Exact Mass597.29
IUPAC NameN-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
SMILESCC(=O)NC1C(OC2C(N)CC(NC(=O)C(O)CCN)C(O)C2OC2OC(CO)C(O)C2O)OC(CN)C(O)C1O
InChIInChI=1S/C23H43N5O13/c1-7(30)27-13-17(35)15(33)11(5-25)38-22(13)40-19-8(26)4-9(28-21(37)10(31)2-3-24)14(32)20(19)41-23-18(36)16(34)12(6-29)39-23/h8-20,22-23,29,31-36H,2-6,24-26H2,1H3,(H,27,30)(H,28,37)
InChIKeyYWZWUOBLFGEYKH-UHFFFAOYSA-N
XLogP-7.61
TPSA314.79 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 5-7.61
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

Analyze N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide with MolForge

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Related Compounds

(2S)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,4R,5S,6R)-3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide
CID 163019546
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)-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
4-amino-N-[(1R,2S,3S,4R,5S)-5-amino-2-[(2S,3R,4S,5S,6R)-4-[(4-amino-2-hydroxybutanoyl)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 10604622
(2S)-4-amino-N-[(2S,3S)-5-amino-2-[(5S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxycyclohexyl]-2-hydroxybutanamide
CID 134693982
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
4-amino-N-[2-[4,6-diamino-3-[6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-2-hydroxybutanamide
CID 85149310
(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-[(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
(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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide?
The IUPAC name of N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide (CID 163019545) is N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide.
What is the SMILES notation for N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide?
The canonical SMILES for N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide is CC(=O)NC1C(OC2C(N)CC(NC(=O)C(O)CCN)C(O)C2OC2OC(CO)C(O)C2O)OC(CN)C(O)C1O.
What is the InChIKey of N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide?
The InChIKey is YWZWUOBLFGEYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O13/c1-7(30)27-13-17(35)15(33)11(5-25)38-22(13)40-19-8(26)4-9(28-21(37)10(31)2-3-24)14(32)20(19)41-23-18(36)16(34)12(6-29)39-23/h8-20,22-23,29,31-36H,2-6,24-26H2,1H3,(H,27,30)(H,28,37).
What are the key properties of N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide?
N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide has a molecular weight of 597.62 g/mol, XLogP of -7.61, 11 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-acetamido-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-5-amino-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-4-amino-2-hydroxybutanamide is sourced from PubChem (CID 163019545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).