3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide

C30H55N7O14 — CID 58520882

About 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide

3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide (PubChem CID 58520882) has the molecular formula C30H55N7O14 and a molecular weight of 737.81 g/mol. Its IUPAC name is 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide
• PubChem CID: 58520882
• Molecular Formula: C30H55N7O14
• Molecular Weight: 737.81 g/mol
• Exact Mass: 737.38
• IUPAC Name: 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide
• SMILES: NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)C4(O)CC(N)C4)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCCO)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C30H55N7O14/c31-8-16-20(41)21(42)18(35)27(47-16)50-24-17(10-39)48-28(22(24)43)51-25-19(40)15(37-29(44)30(45)6-11(32)7-30)5-14(34)23(25)49-26-13(33)2-1-12(46-26)9-36-3-4-38/h1-2,11-28,36,38-43,45H,3-10,31-35H2,(H,37,44)/t11?,12-,13+,14-,15+,16-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28-,30?/m0/s1
• InChIKey: MSIQPEWMKVQHPU-MRBSCRAUSA-N
• XLogP: -8.43
• TPSA: 368.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.81
LogP ≤ 5	-8.43
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'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide?

The IUPAC name of 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide (CID 58520882) is 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide.

What is the SMILES notation for 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide?

The canonical SMILES for 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide is NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](NC(=O)C4(O)CC(N)C4)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCCO)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide?

The InChIKey is MSIQPEWMKVQHPU-MRBSCRAUSA-N. The full InChI is InChI=1S/C30H55N7O14/c31-8-16-20(41)21(42)18(35)27(47-16)50-24-17(10-39)48-28(22(24)43)51-25-19(40)15(37-29(44)30(45)6-11(32)7-30)5-14(34)23(25)49-26-13(33)2-1-12(46-26)9-36-3-4-38/h1-2,11-28,36,38-43,45H,3-10,31-35H2,(H,37,44)/t11?,12-,13+,14-,15+,16-,17+,18+,19-,20+,21+,22+,23+,24+,25+,26+,27+,28-,30?/m0/s1.

What are the key properties of 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide?

3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide has a molecular weight of 737.81 g/mol, XLogP of -8.43, 14 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-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-[(2-hydroxyethylamino)methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-1-hydroxycyclobutane-1-carboxamide is sourced from PubChem (CID 58520882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).