benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate

C44H56FN3O2 — CID 71078902

IUPACbenzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4cccc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C44H56FN3O2/c1-39(2)18-20-44(38(49)50-26-27-12-9-8-10-13-27)21-19-43(7)35(32(44)25-39)30(28-14-11-15-29(45)22-28)23-34-41(5)24-31-36(47-48-37(31)46)40(3,4)33(41)16-17-42(34,43)6/h8-15,22,32-34H,16-21,23-26H2,1-7H3,(H3,46,47,48)/t32-,33-,34?,41-,42+,43+,44-/m0/s1
InChIKeyIUVDSVGOVSGOTK-LVLPYYPWSA-N
MW677.95 g/mol
LogP10.22
Rot. Bonds4

About benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate

benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate (PubChem CID 71078902) has the molecular formula C44H56FN3O2 and a molecular weight of 677.95 g/mol. Its IUPAC name is benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
PubChem CID71078902
Molecular FormulaC44H56FN3O2
Molecular Weight677.95 g/mol
Exact Mass677.44
IUPAC Namebenzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
SMILESCC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4cccc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIInChI=1S/C44H56FN3O2/c1-39(2)18-20-44(38(49)50-26-27-12-9-8-10-13-27)21-19-43(7)35(32(44)25-39)30(28-14-11-15-29(45)22-28)23-34-41(5)24-31-36(47-48-37(31)46)40(3,4)33(41)16-17-42(34,43)6/h8-15,22,32-34H,16-21,23-26H2,1-7H3,(H3,46,47,48)/t32-,33-,34?,41-,42+,43+,44-/m0/s1
InChIKeyIUVDSVGOVSGOTK-LVLPYYPWSA-N
XLogP10.22
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.95
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
The IUPAC name of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate (CID 71078902) is benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate.
What is the SMILES notation for benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
The canonical SMILES for benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate is CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=C(c4cccc(F)c4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.
What is the InChIKey of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
The InChIKey is IUVDSVGOVSGOTK-LVLPYYPWSA-N. The full InChI is InChI=1S/C44H56FN3O2/c1-39(2)18-20-44(38(49)50-26-27-12-9-8-10-13-27)21-19-43(7)35(32(44)25-39)30(28-14-11-15-29(45)22-28)23-34-41(5)24-31-36(47-48-37(31)46)40(3,4)33(41)16-17-42(34,43)6/h8-15,22,32-34H,16-21,23-26H2,1-7H3,(H3,46,47,48)/t32-,33-,34?,41-,42+,43+,44-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate?
benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate has a molecular weight of 677.95 g/mol, XLogP of 10.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,10S,15R,23R)-18-amino-12-(3-fluorophenyl)-1,2,8,8,15,22,22-heptamethyl-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate is sourced from PubChem (CID 71078902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).