tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate

C68H125N7O22 — CID 161456093

About tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate (PubChem CID 161456093) has the molecular formula C68H125N7O22 and a molecular weight of 1392.77 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate
• PubChem CID: 161456093
• Molecular Formula: C68H125N7O22
• Molecular Weight: 1392.77 g/mol
• Exact Mass: 1391.89
• IUPAC Name: tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC1CO1.CCCC(O)CNCC1=CC[C@@H](C)[C@@H](OC2[C@@H](C)C[C@@H](NC)[C@H](O[C@H]3OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]3O)[C@H]2O)O1.CN[C@@H]1C[C@H](C)C(O[C@H]2OC(CN)=CC[C@H]2C)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]1O
• InChI: InChI=1S/C32H59N3O10.C27H49N3O9.C9H17NO3/c1-10-11-20(36)15-34-16-21-13-12-18(2)28(42-21)43-25-19(3)14-22(33-8)26(23(25)37)44-29-24(38)27(32(7,40)17-41-29)35(9)30(39)45-31(4,5)6;1-14-9-10-16(12-28)36-23(14)37-20-15(2)11-17(29-7)21(18(20)31)38-24-19(32)22(27(6,34)13-35-24)30(8)25(33)39-26(3,4)5;1-9(2,3)13-8(11)10-5-4-7-6-12-7/h13,18-20,22-29,33-34,36-38,40H,10-12,14-17H2,1-9H3;10,14-15,17-24,29,31-32,34H,9,11-13,28H2,1-8H3;7H,4-6H2,1-3H3,(H,10,11)/t18-,19+,20?,22-,23+,24-,25?,26+,27-,28-,29-,32+;14-,15+,17-,18+,19-,20?,21+,22-,23-,24-,27+;/m11./s1
• InChIKey: WBEBJOMWSLEPID-KTXWQEIFSA-N
• XLogP: 3.44
• TPSA: 387.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1392.77
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate?

The IUPAC name of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate (CID 161456093) is tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCC1CO1.CCCC(O)CNCC1=CC[C@@H](C)[C@@H](OC2[C@@H](C)C[C@@H](NC)[C@H](O[C@H]3OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]3O)[C@H]2O)O1.CN[C@@H]1C[C@H](C)C(O[C@H]2OC(CN)=CC[C@H]2C)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](N(C)C(=O)OC(C)(C)C)[C@H]1O.

What is the InChIKey of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate?

The InChIKey is WBEBJOMWSLEPID-KTXWQEIFSA-N. The full InChI is InChI=1S/C32H59N3O10.C27H49N3O9.C9H17NO3/c1-10-11-20(36)15-34-16-21-13-12-18(2)28(42-21)43-25-19(3)14-22(33-8)26(23(25)37)44-29-24(38)27(32(7,40)17-41-29)35(9)30(39)45-31(4,5)6;1-14-9-10-16(12-28)36-23(14)37-20-15(2)11-17(29-7)21(18(20)31)38-24-19(32)22(27(6,34)13-35-24)30(8)25(33)39-26(3,4)5;1-9(2,3)13-8(11)10-5-4-7-6-12-7/h13,18-20,22-29,33-34,36-38,40H,10-12,14-17H2,1-9H3;10,14-15,17-24,29,31-32,34H,9,11-13,28H2,1-8H3;7H,4-6H2,1-3H3,(H,10,11)/t18-,19+,20?,22-,23+,24-,25?,26+,27-,28-,29-,32+;14-,15+,17-,18+,19-,20?,21+,22-,23-,24-,27+;/m11./s1.

What are the key properties of tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate?

tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate has a molecular weight of 1392.77 g/mol, XLogP of 3.44, 22 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R,3R,4R,5R)-2-[(1S,2S,4S,6R)-3-[[(2S,3R)-6-(aminomethyl)-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-2-hydroxy-4-methyl-6-(methylamino)cyclohexyl]oxy-3,5-dihydroxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[(2R,3R,4R,5R)-3,5-dihydroxy-2-[(1S,2S,4S,6R)-2-hydroxy-3-[[(2S,3R)-6-[(2-hydroxypentylamino)methyl]-3-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-methyl-6-(methylamino)cyclohexyl]oxy-5-methyloxan-4-yl]-N-methylcarbamate;tert-butyl N-[2-(oxiran-2-yl)ethyl]carbamate is sourced from PubChem (CID 161456093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).