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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide

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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide (PubChem CID 58520781) has the molecular formula C30H56N8O13 and a molecular weight of 736.82 g/mol. Its IUPAC name is 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide.

Molecular Properties

Compound Name	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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
PubChem CID	58520781
Molecular Formula	C30H56N8O13
Molecular Weight	736.82 g/mol
Exact Mass	736.40
IUPAC Name	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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide
SMILES	NCCCNC[C@@H]1C=C[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)C3(O)CNC3)C[C@@H]2N)O1
InChI	InChI=1S/C30H56N8O13/c31-4-1-5-36-8-12-2-3-13(33)26(46-12)49-23-14(34)6-15(38-29(44)30(45)10-37-11-30)19(40)25(23)51-28-22(43)24(17(9-39)48-28)50-27-18(35)21(42)20(41)16(7-32)47-27/h2-3,12-28,36-37,39-43,45H,1,4-11,31-35H2,(H,38,44)/t12-,13+,14-,15+,16-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28-/m0/s1
InChIKey	KBGJBCONXMFHDL-MHPZLGJLSA-N
XLogP	-8.59
TPSA	360.02 Å²
H-Bond Donors	14
H-Bond Acceptors	20
Rotatable Bonds	15
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.82
LogP ≤ 5	-8.59
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Analyze 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?

The IUPAC name of 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide (CID 58520781) is 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide.

What is the SMILES notation for 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?

The canonical SMILES for 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide is NCCCNC[C@@H]1C=C[C@@H](N)[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3O)[C@@H](O)[C@H](NC(=O)C3(O)CNC3)C[C@@H]2N)O1.

What is the InChIKey of 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?

The InChIKey is KBGJBCONXMFHDL-MHPZLGJLSA-N. The full InChI is InChI=1S/C30H56N8O13/c31-4-1-5-36-8-12-2-3-13(33)26(46-12)49-23-14(34)6-15(38-29(44)30(45)10-37-11-30)19(40)25(23)51-28-22(43)24(17(9-39)48-28)50-27-18(35)21(42)20(41)16(7-32)47-27/h2-3,12-28,36-37,39-43,45H,1,4-11,31-35H2,(H,38,44)/t12-,13+,14-,15+,16-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28-/m0/s1.

What are the key properties of 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide?

Where does this data come from?

All data for 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-[(3-aminopropylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-3-hydroxyazetidine-3-carboxamide is sourced from PubChem (CID 58520781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).