tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide

C63H108N8O30 — CID 159580905

About tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide

tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide (PubChem CID 159580905) has the molecular formula C63H108N8O30 and a molecular weight of 1457.58 g/mol. Its IUPAC name is tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide.

Molecular Properties

• Compound Name: tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide
• PubChem CID: 159580905
• Molecular Formula: C63H108N8O30
• Molecular Weight: 1457.58 g/mol
• Exact Mass: 1456.72
• IUPAC Name: tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide
• SMILES: C#CCCCC(=O)NCC1O[C@H](OC2C(N)C[C@@H](N)C(O[C@@H]3OC(CO)[C@H](O)C(N)C3O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.C#CCCCC(=O)NCC1O[C@H](O[C@@H]2C(NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)C(O[C@@H]3OC(CO)[C@H](O)C(NC(=O)OC(C)(C)C)C3O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C39H66N4O18.C24H42N4O12/c1-11-12-13-14-22(45)40-16-20-25(47)27(49)28(50)33(55-20)58-31-19(42-35(53)60-38(5,6)7)15-18(41-34(52)59-37(2,3)4)30(29(31)51)57-32-26(48)23(24(46)21(17-44)56-32)43-36(54)61-39(8,9)10;1-2-3-4-5-13(30)28-7-11-16(32)18(34)19(35)24(37-11)40-22-10(26)6-9(25)21(20(22)36)39-23-17(33)14(27)15(31)12(8-29)38-23/h1,18-21,23-33,44,46-51H,12-17H2,2-10H3,(H,40,45)(H,41,52)(H,42,53)(H,43,54);1,9-12,14-24,29,31-36H,3-8,25-27H2,(H,28,30)/t18-,19?,20?,21?,23?,24+,25-,26?,27+,28?,29-,30?,31-,32+,33-;9-,10?,11?,12?,14?,15+,16-,17?,18+,19?,20-,21?,22?,23+,24-/m11/s1
• InChIKey: MIZQRJUDNGDJGJ-DWNWNFBNSA-N
• XLogP: -7.96
• TPSA: 608.31 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.58
LogP ≤ 5	-7.96
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide?

The IUPAC name of tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide (CID 159580905) is tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide.

What is the SMILES notation for tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide?

The canonical SMILES for tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide is C#CCCCC(=O)NCC1O[C@H](OC2C(N)C[C@@H](N)C(O[C@@H]3OC(CO)[C@H](O)C(N)C3O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.C#CCCCC(=O)NCC1O[C@H](O[C@@H]2C(NC(=O)OC(C)(C)C)C[C@@H](NC(=O)OC(C)(C)C)C(O[C@@H]3OC(CO)[C@H](O)C(NC(=O)OC(C)(C)C)C3O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O.

What is the InChIKey of tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide?

The InChIKey is MIZQRJUDNGDJGJ-DWNWNFBNSA-N. The full InChI is InChI=1S/C39H66N4O18.C24H42N4O12/c1-11-12-13-14-22(45)40-16-20-25(47)27(49)28(50)33(55-20)58-31-19(42-35(53)60-38(5,6)7)15-18(41-34(52)59-37(2,3)4)30(29(31)51)57-32-26(48)23(24(46)21(17-44)56-32)43-36(54)61-39(8,9)10;1-2-3-4-5-13(30)28-7-11-16(32)18(34)19(35)24(37-11)40-22-10(26)6-9(25)21(20(22)36)39-23-17(33)14(27)15(31)12(8-29)38-23/h1,18-21,23-33,44,46-51H,12-17H2,2-10H3,(H,40,45)(H,41,52)(H,42,53)(H,43,54);1,9-12,14-24,29,31-36H,3-8,25-27H2,(H,28,30)/t18-,19?,20?,21?,23?,24+,25-,26?,27+,28?,29-,30?,31-,32+,33-;9-,10?,11?,12?,14?,15+,16-,17?,18+,19?,20-,21?,22?,23+,24-/m11/s1.

What are the key properties of tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide?

tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide has a molecular weight of 1457.58 g/mol, XLogP of -7.96, 23 rotatable bonds, 22 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,3R,4R)-2-[(2R,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2R,4S,5S)-6-[(hex-5-ynoylamino)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate;N-[[(3S,4S,6R)-6-[(1R,2R,4R)-4,6-diamino-3-[(2R,5R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl]hex-5-ynamide is sourced from PubChem (CID 159580905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).