(2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide

C33H62N8O15 — CID 58520921

About (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide

(2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide (PubChem CID 58520921) has the molecular formula C33H62N8O15 and a molecular weight of 810.90 g/mol. Its IUPAC name is (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

Molecular Properties

• Compound Name: (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
• PubChem CID: 58520921
• Molecular Formula: C33H62N8O15
• Molecular Weight: 810.90 g/mol
• Exact Mass: 810.43
• IUPAC Name: (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide
• 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)[C@@H](O)[C@@H](O)CN)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC4(O)CCNCC4)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C33H62N8O15/c34-8-17(43)22(45)29(49)41-16-7-15(37)26(54-30-14(36)2-1-13(51-30)10-40-12-33(50)3-5-39-6-4-33)28(21(16)44)56-32-25(48)27(19(11-42)53-32)55-31-20(38)24(47)23(46)18(9-35)52-31/h1-2,13-28,30-32,39-40,42-48,50H,3-12,34-38H2,(H,41,49)/t13-,14+,15-,16+,17-,18-,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,30+,31+,32-/m0/s1
• InChIKey: OHDJDSMGOBCSMT-XZVVEURRSA-N
• XLogP: -9.48
• TPSA: 400.48 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.90
LogP ≤ 5	-9.48
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

The IUPAC name of (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide (CID 58520921) is (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide.

What is the SMILES notation for (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

The canonical SMILES for (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide 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)[C@@H](O)[C@@H](O)CN)C[C@H](N)[C@H]3O[C@H]3O[C@H](CNCC4(O)CCNCC4)C=C[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

The InChIKey is OHDJDSMGOBCSMT-XZVVEURRSA-N. The full InChI is InChI=1S/C33H62N8O15/c34-8-17(43)22(45)29(49)41-16-7-15(37)26(54-30-14(36)2-1-13(51-30)10-40-12-33(50)3-5-39-6-4-33)28(21(16)44)56-32-25(48)27(19(11-42)53-32)55-31-20(38)24(47)23(46)18(9-35)52-31/h1-2,13-28,30-32,39-40,42-48,50H,3-12,34-38H2,(H,41,49)/t13-,14+,15-,16+,17-,18-,19+,20+,21-,22-,23+,24+,25+,26+,27+,28+,30+,31+,32-/m0/s1.

What are the key properties of (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide?

(2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide has a molecular weight of 810.90 g/mol, XLogP of -9.48, 16 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-4-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-[[(4-hydroxypiperidin-4-yl)methylamino]methyl]-3,6-dihydro-2H-pyran-2-yl]oxy]-2-hydroxycyclohexyl]-2,3-dihydroxybutanamide is sourced from PubChem (CID 58520921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).