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

C47H64N4O3 — CID 71079020

IUPACbenzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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(c4ccoc4CN4CCCC4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C47H64N4O3/c1-42(2)18-20-47(41(52)54-29-30-13-9-8-10-14-30)21-19-46(7)38(34(47)27-42)32(31-16-24-53-35(31)28-51-22-11-12-23-51)25-37-44(5)26-33-39(49-50-40(33)48)43(3,4)36(44)15-17-45(37,46)6/h8-10,13-14,16,24,34,36-37H,11-12,15,17-23,25-29H2,1-7H3,(H3,48,49,50)/t34?,36?,37?,44-,45+,46+,47-/m0/s1
InChIKeyQUFJGUWUHMOBDU-PDVHWPDWSA-N
MW733.05 g/mol
LogP10.27
Rot. Bonds6

About benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate (PubChem CID 71079020) has the molecular formula C47H64N4O3 and a molecular weight of 733.05 g/mol. Its IUPAC name is benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate
PubChem CID71079020
Molecular FormulaC47H64N4O3
Molecular Weight733.05 g/mol
Exact Mass732.50
IUPAC Namebenzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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(c4ccoc4CN4CCCC4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1
InChIInChI=1S/C47H64N4O3/c1-42(2)18-20-47(41(52)54-29-30-13-9-8-10-14-30)21-19-46(7)38(34(47)27-42)32(31-16-24-53-35(31)28-51-22-11-12-23-51)25-37-44(5)26-33-39(49-50-40(33)48)43(3,4)36(44)15-17-45(37,46)6/h8-10,13-14,16,24,34,36-37H,11-12,15,17-23,25-29H2,1-7H3,(H3,48,49,50)/t34?,36?,37?,44-,45+,46+,47-/m0/s1
InChIKeyQUFJGUWUHMOBDU-PDVHWPDWSA-N
XLogP10.27
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.05
LogP ≤ 510.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxylate (CID 71079020) is benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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(c4ccoc4CN4CCCC4)CC4[C@@]5(C)Cc6c(N)n[nH]c6C(C)(C)C5CC[C@]43C)C2C1.
What is the InChIKey of benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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 QUFJGUWUHMOBDU-PDVHWPDWSA-N. The full InChI is InChI=1S/C47H64N4O3/c1-42(2)18-20-47(41(52)54-29-30-13-9-8-10-14-30)21-19-46(7)38(34(47)27-42)32(31-16-24-53-35(31)28-51-22-11-12-23-51)25-37-44(5)26-33-39(49-50-40(33)48)43(3,4)36(44)15-17-45(37,46)6/h8-10,13-14,16,24,34,36-37H,11-12,15,17-23,25-29H2,1-7H3,(H3,48,49,50)/t34?,36?,37?,44-,45+,46+,47-/m0/s1.
What are the key properties of benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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 733.05 g/mol, XLogP of 10.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,5S,15R)-18-amino-1,2,8,8,15,22,22-heptamethyl-12-[2-(pyrrolidin-1-ylmethyl)furan-3-yl]-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 71079020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).