N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide

C21H39N5O11 — CID 88928320

IUPACN-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide
SMILESCC(=O)NCC1O[C@H](O[C@H]2C(N)C[C@H](N)C(O[C@H]3OC(CN)[C@@H](O)C(O)C3C=O)C2O)C(O)C(N)[C@@H]1O
InChIInChI=1S/C21H39N5O11/c1-6(28)26-4-11-14(30)12(25)16(32)21(35-11)37-19-9(24)2-8(23)18(17(19)33)36-20-7(5-27)13(29)15(31)10(3-22)34-20/h5,7-21,29-33H,2-4,22-25H2,1H3,(H,26,28)/t7?,8-,9?,10?,11?,12?,13?,14+,15+,16?,17?,18?,19-,20+,21+/m0/s1
InChIKeyRSLOXNJCDSPGCQ-IZRNPWIBSA-N
MW537.57 g/mol
LogP-6.69
Rot. Bonds8

About N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide

N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide (PubChem CID 88928320) has the molecular formula C21H39N5O11 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide
PubChem CID88928320
Molecular FormulaC21H39N5O11
Molecular Weight537.57 g/mol
Exact Mass537.26
IUPAC NameN-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide
SMILESCC(=O)NCC1O[C@H](O[C@H]2C(N)C[C@H](N)C(O[C@H]3OC(CN)[C@@H](O)C(O)C3C=O)C2O)C(O)C(N)[C@@H]1O
InChIInChI=1S/C21H39N5O11/c1-6(28)26-4-11-14(30)12(25)16(32)21(35-11)37-19-9(24)2-8(23)18(17(19)33)36-20-7(5-27)13(29)15(31)10(3-22)34-20/h5,7-21,29-33H,2-4,22-25H2,1H3,(H,26,28)/t7?,8-,9?,10?,11?,12?,13?,14+,15+,16?,17?,18?,19-,20+,21+/m0/s1
InChIKeyRSLOXNJCDSPGCQ-IZRNPWIBSA-N
XLogP-6.69
TPSA288.32 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 5-6.69
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2R,3S,4S,5R,6R)-4-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]hexadecanamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 45107680
N-[[(3S,5S,6R)-5-amino-6-[(2R,4S,5S)-5-[(2R,5R,6R)-3,5-diamino-2-[(2R,4R,5S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl]acetamide
CID 90362349
[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
acetic acid;(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1R,3S,4R,6S)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11262648
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4-diol
CID 14846651
(3R,5R,6S)-2-(aminomethyl)-6-[(1S,3S,4S)-4,6-diamino-3-[(3S,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 140574948
(2S,3R,4R,5S,6S)-2-(aminomethyl)-6-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3S,4R,5R,6S)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 11540314
(2S,3S,4R,5S,6R)-2-(aminomethyl)-6-[(1S,2R,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 124747527
(3R,4S,6S)-2-(aminomethyl)-6-[(1R,4S,6R)-4,6-diamino-3-[(2R,4S,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol
CID 53384893
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
[(2R,4R,5R)-4-amino-6-[(1R,2R)-4,6-diamino-3-[(2R,4S,5S)-6-(aminomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl octanoate
CID 71105047

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide (CID 88928320) is N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide is CC(=O)NCC1O[C@H](O[C@H]2C(N)C[C@H](N)C(O[C@H]3OC(CN)[C@@H](O)C(O)C3C=O)C2O)C(O)C(N)[C@@H]1O.
What is the InChIKey of N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide?
The InChIKey is RSLOXNJCDSPGCQ-IZRNPWIBSA-N. The full InChI is InChI=1S/C21H39N5O11/c1-6(28)26-4-11-14(30)12(25)16(32)21(35-11)37-19-9(24)2-8(23)18(17(19)33)36-20-7(5-27)13(29)15(31)10(3-22)34-20/h5,7-21,29-33H,2-4,22-25H2,1H3,(H,26,28)/t7?,8-,9?,10?,11?,12?,13?,14+,15+,16?,17?,18?,19-,20+,21+/m0/s1.
What are the key properties of N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide?
N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide has a molecular weight of 537.57 g/mol, XLogP of -6.69, 8 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,6R)-4-amino-6-[(1S,4S)-4,6-diamino-3-[(2R,5S)-6-(aminomethyl)-3-formyl-4,5-dihydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,5-dihydroxyoxan-2-yl]methyl]acetamide is sourced from PubChem (CID 88928320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).