(3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone

C41H56N6O6 — CID 71450884

IUPAC(3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C41H56N6O6/c1-6-27(2)35-41(53)47-24-16-14-22-33(47)40(52)46-23-15-13-21-32(46)38(50)45(5)34(26-30-19-11-8-12-20-30)39(51)44(4)28(3)36(48)42-31(37(49)43-35)25-29-17-9-7-10-18-29/h7-12,17-20,27-28,31-35H,6,13-16,21-26H2,1-5H3,(H,42,48)(H,43,49)/t27-,28-,31+,32-,33+,34+,35-/m0/s1
InChIKeyMPUGMRKHMBWWSJ-JYQBIQBTSA-N
MW728.94 g/mol
LogP2.94
Rot. Bonds6

About (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone

(3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone (PubChem CID 71450884) has the molecular formula C41H56N6O6 and a molecular weight of 728.94 g/mol. Its IUPAC name is (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone.

Molecular Properties

Compound Name(3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone
PubChem CID71450884
Molecular FormulaC41H56N6O6
Molecular Weight728.94 g/mol
Exact Mass728.43
IUPAC Name(3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C41H56N6O6/c1-6-27(2)35-41(53)47-24-16-14-22-33(47)40(52)46-23-15-13-21-32(46)38(50)45(5)34(26-30-19-11-8-12-20-30)39(51)44(4)28(3)36(48)42-31(37(49)43-35)25-29-17-9-7-10-18-29/h7-12,17-20,27-28,31-35H,6,13-16,21-26H2,1-5H3,(H,42,48)(H,43,49)/t27-,28-,31+,32-,33+,34+,35-/m0/s1
InChIKeyMPUGMRKHMBWWSJ-JYQBIQBTSA-N
XLogP2.94
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.94
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone?
The IUPAC name of (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone (CID 71450884) is (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone.
What is the SMILES notation for (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone?
The canonical SMILES for (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N(C)C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone?
The InChIKey is MPUGMRKHMBWWSJ-JYQBIQBTSA-N. The full InChI is InChI=1S/C41H56N6O6/c1-6-27(2)35-41(53)47-24-16-14-22-33(47)40(52)46-23-15-13-21-32(46)38(50)45(5)34(26-30-19-11-8-12-20-30)39(51)44(4)28(3)36(48)42-31(37(49)43-35)25-29-17-9-7-10-18-29/h7-12,17-20,27-28,31-35H,6,13-16,21-26H2,1-5H3,(H,42,48)(H,43,49)/t27-,28-,31+,32-,33+,34+,35-/m0/s1.
What are the key properties of (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone?
(3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone has a molecular weight of 728.94 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13R,16S,19R,22S)-13,19-dibenzyl-10-[(2S)-butan-2-yl]-16,17,20-trimethyl-1,8,11,14,17,20-hexazatricyclo[20.4.0.03,8]hexacosane-2,9,12,15,18,21-hexone is sourced from PubChem (CID 71450884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).