2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate

C88H128N12O30 — CID 162138198

About 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate

2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 162138198) has the molecular formula C88H128N12O30 and a molecular weight of 1834.05 g/mol. Its IUPAC name is 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

• Compound Name: 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate
• PubChem CID: 162138198
• Molecular Formula: C88H128N12O30
• Molecular Weight: 1834.05 g/mol
• Exact Mass: 1832.89
• IUPAC Name: 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate
• SMILES: CC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@@H]2C(C)C[C@@H](CC(=O)N(O)CCNC(=O)OCc3ccccc3)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)C=C[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)O1.NCCN(O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)CC[C@H]3N)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C61H75N5O19.C27H53N7O11/c1-3-44-24-26-46(64-60(73)78-36-41-20-12-6-13-21-41)55(80-44)83-52-38(2)30-43(31-49(68)66(75)29-28-62-58(71)76-34-39-16-8-4-9-17-39)50(69)54(52)85-57-51(70)53(48(33-67)82-57)84-56-47(65-61(74)79-37-42-22-14-7-15-23-42)27-25-45(81-56)32-63-59(72)77-35-40-18-10-5-11-19-40;28-5-6-34(39)19(36)8-12-7-17(33)22(43-25-15(31)3-1-13(9-29)40-25)24(20(12)37)45-27-21(38)23(18(11-35)42-27)44-26-16(32)4-2-14(10-30)41-26/h4-27,38,43-48,50-57,67,69-70,75H,3,28-37H2,1-2H3,(H,62,71)(H,63,72)(H,64,73)(H,65,74);12-18,20-27,35,37-39H,1-11,28-33H2/t38?,43-,44+,45+,46+,47+,48+,50-,51+,52+,53+,54+,55+,56+,57-;12-,13-,14+,15+,16+,17-,18+,20-,21+,22+,23+,24+,25+,26+,27-/m00/s1
• InChIKey: ZJOLISUIQGHEQK-TVWRWPHQSA-N
• XLogP: 0.34
• TPSA: 622.66 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 36
• Rotatable Bonds: 38
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1834.05
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

The IUPAC name of 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate (CID 162138198) is 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate.

What is the SMILES notation for 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

The canonical SMILES for 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate is CC[C@@H]1C=C[C@@H](NC(=O)OCc2ccccc2)[C@@H](O[C@@H]2C(C)C[C@@H](CC(=O)N(O)CCNC(=O)OCc3ccccc3)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CNC(=O)OCc4ccccc4)C=C[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)O1.NCCN(O)C(=O)C[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@@H](CN)CC[C@H]3N)[C@H]2O)[C@H]1O.

What is the InChIKey of 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

The InChIKey is ZJOLISUIQGHEQK-TVWRWPHQSA-N. The full InChI is InChI=1S/C61H75N5O19.C27H53N7O11/c1-3-44-24-26-46(64-60(73)78-36-41-20-12-6-13-21-41)55(80-44)83-52-38(2)30-43(31-49(68)66(75)29-28-62-58(71)76-34-39-16-8-4-9-17-39)50(69)54(52)85-57-51(70)53(48(33-67)82-57)84-56-47(65-61(74)79-37-42-22-14-7-15-23-42)27-25-45(81-56)32-63-59(72)77-35-40-18-10-5-11-19-40;28-5-6-34(39)19(36)8-12-7-17(33)22(43-25-15(31)3-1-13(9-29)40-25)24(20(12)37)45-27-21(38)23(18(11-35)42-27)44-26-16(32)4-2-14(10-30)41-26/h4-27,38,43-48,50-57,67,69-70,75H,3,28-37H2,1-2H3,(H,62,71)(H,63,72)(H,64,73)(H,65,74);12-18,20-27,35,37-39H,1-11,28-33H2/t38?,43-,44+,45+,46+,47+,48+,50-,51+,52+,53+,54+,55+,56+,57-;12-,13-,14+,15+,16+,17-,18+,20-,21+,22+,23+,24+,25+,26+,27-/m00/s1.

What are the key properties of 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate?

2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 1834.05 g/mol, XLogP of 0.34, 38 rotatable bonds, 18 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,2S,3R,4R,5S)-5-amino-4-[(2R,3R,6S)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-3-amino-6-(aminomethyl)oxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxycyclohexyl]-N-(2-aminoethyl)-N-hydroxyacetamide;benzyl N-[(2R,3R,6R)-6-ethyl-2-[(1R,2R,3S,4S,6S)-3-hydroxy-2-[(2S,3R,4S,5R)-3-hydroxy-5-(hydroxymethyl)-4-[[(2R,3R,6R)-3-(phenylmethoxycarbonylamino)-6-(phenylmethoxycarbonylaminomethyl)-3,6-dihydro-2H-pyran-2-yl]oxy]oxolan-2-yl]oxy-4-[2-[hydroxy-[2-(phenylmethoxycarbonylamino)ethyl]amino]-2-oxoethyl]-6-methylcyclohexyl]oxy-3,6-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 162138198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).