tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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

C50H79N7O11 — CID 122579660

About tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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 122579660) has the molecular formula C50H79N7O11 and a molecular weight of 954.22 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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: 122579660
• Molecular Formula: C50H79N7O11
• Molecular Weight: 954.22 g/mol
• Exact Mass: 953.58
• IUPAC Name: tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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]2O[C@H](C)CC(N3CCCC3)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/C50H79N7O11/c1-13-39-50(11)42(57(47(62)68-50)24-17-16-23-56-29-37(53-54-56)35-19-18-20-36(26-35)52-46(61)67-48(7,8)9)34(6)51-28-30(2)27-49(10,63-12)43(32(4)40(58)33(5)44(60)65-39)66-45-41(59)38(25-31(3)64-45)55-21-14-15-22-55/h18-20,26,29-34,38-39,41-43,45,51,59H,13-17,21-25,27-28H2,1-12H3,(H,52,61)/t30-,31-,32+,33-,34-,38?,39-,41?,42-,43-,45+,49-,50-/m1/s1
• InChIKey: ZTYGPTGZBHXXFZ-MSMZBBPASA-N
• XLogP: 6.58
• TPSA: 205.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.22
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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 122579660) is tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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]2O[C@H](C)CC(N3CCCC3)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)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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 ZTYGPTGZBHXXFZ-MSMZBBPASA-N. The full InChI is InChI=1S/C50H79N7O11/c1-13-39-50(11)42(57(47(62)68-50)24-17-16-23-56-29-37(53-54-56)35-19-18-20-36(26-35)52-46(61)67-48(7,8)9)34(6)51-28-30(2)27-49(10,63-12)43(32(4)40(58)33(5)44(60)65-39)66-45-41(59)38(25-31(3)64-45)55-21-14-15-22-55/h18-20,26,29-34,38-39,41-43,45,51,59H,13-17,21-25,27-28H2,1-12H3,(H,52,61)/t30-,31-,32+,33-,34-,38?,39-,41?,42-,43-,45+,49-,50-/m1/s1.

What are the key properties of tert-butyl N-[3-[1-[4-[(1S,2R,5R,7R,8R,9R,11R,14R,15R)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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 954.22 g/mol, XLogP of 6.58, 12 rotatable bonds, 3 hydrogen bond donors, and 16 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)-2-ethyl-8-[(2S,6R)-3-hydroxy-6-methyl-4-pyrrolidin-1-yloxan-2-yl]oxy-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 122579660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).