tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate

C48H78N8O11 — CID 122579676

About tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate

tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate (PubChem CID 122579676) has the molecular formula C48H78N8O11 and a molecular weight of 943.20 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate
• PubChem CID: 122579676
• Molecular Formula: C48H78N8O11
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.58
• IUPAC Name: tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CN)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(NC(=O)OC(C)(C)C)c4)nn3)C(=O)O[C@]12C
• InChI: InChI=1S/C48H78N8O11/c1-14-37-48(10)40(56(45(61)67-48)21-16-15-20-55-27-35(52-53-55)32-18-17-19-33(22-32)51-44(60)66-46(6,7)8)31(5)50-26-28(2)24-47(9,62-13)41(29(3)38(57)30(4)42(59)64-37)65-43-39(58)36(54(11)12)23-34(25-49)63-43/h17-19,22,27-31,34,36-37,39-41,43,50,58H,14-16,20-21,23-26,49H2,1-13H3,(H,51,60)/t28-,29+,30-,31-,34?,36?,37-,39?,40-,41-,43+,47-,48-/m1/s1
• InChIKey: LPCLQOYBGKCZIA-DYAFHCRJSA-N
• XLogP: 4.99
• TPSA: 231.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.20
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate (CID 122579676) is tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2OC(CN)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(NC(=O)OC(C)(C)C)c4)nn3)C(=O)O[C@]12C.

What is the InChIKey of tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate?

The InChIKey is LPCLQOYBGKCZIA-DYAFHCRJSA-N. The full InChI is InChI=1S/C48H78N8O11/c1-14-37-48(10)40(56(45(61)67-48)21-16-15-20-55-27-35(52-53-55)32-18-17-19-33(22-32)51-44(60)66-46(6,7)8)31(5)50-26-28(2)24-47(9,62-13)41(29(3)38(57)30(4)42(59)64-37)65-43-39(58)36(54(11)12)23-34(25-49)63-43/h17-19,22,27-31,34,36-37,39-41,43,50,58H,14-16,20-21,23-26,49H2,1-13H3,(H,51,60)/t28-,29+,30-,31-,34?,36?,37-,39?,40-,41-,43+,47-,48-/m1/s1.

What are the key properties of tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate?

tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate has a molecular weight of 943.20 g/mol, XLogP of 4.99, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-8-[(2S)-6-(aminomethyl)-4-(dimethylamino)-3-hydroxyoxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,14-hexamethyl-4,6,17-trioxo-3,18-dioxa-13,16-diazabicyclo[13.3.0]octadecan-16-yl]butyl]triazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 122579676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).