(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

C33H45N3O5 — CID 162963692

IUPAC(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C33H45N3O5/c1-5-7-14-23(4)28-21-29(37)34-26(19-24-15-10-8-11-16-24)31(38)35-27(20-25-17-12-9-13-18-25)32(39)36-30(22(3)6-2)33(40)41-28/h8-13,15-18,22-23,26-28,30H,5-7,14,19-21H2,1-4H3,(H,34,37)(H,35,38)(H,36,39)/t22-,23-,26-,27-,28+,30+/m0/s1
InChIKeyALDJPDCIFHQIAL-XVXWBGNPSA-N
MW563.74 g/mol
LogP4.11
Rot. Bonds10

About (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone

(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 162963692) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID162963692
Molecular FormulaC33H45N3O5
Molecular Weight563.74 g/mol
Exact Mass563.34
IUPAC Name(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C33H45N3O5/c1-5-7-14-23(4)28-21-29(37)34-26(19-24-15-10-8-11-16-24)31(38)35-27(20-25-17-12-9-13-18-25)32(39)36-30(22(3)6-2)33(40)41-28/h8-13,15-18,22-23,26-28,30H,5-7,14,19-21H2,1-4H3,(H,34,37)(H,35,38)(H,36,39)/t22-,23-,26-,27-,28+,30+/m0/s1
InChIKeyALDJPDCIFHQIAL-XVXWBGNPSA-N
XLogP4.11
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.74
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 162963692) is (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCC[C@H](C)[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1.
What is the InChIKey of (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is ALDJPDCIFHQIAL-XVXWBGNPSA-N. The full InChI is InChI=1S/C33H45N3O5/c1-5-7-14-23(4)28-21-29(37)34-26(19-24-15-10-8-11-16-24)31(38)35-27(20-25-17-12-9-13-18-25)32(39)36-30(22(3)6-2)33(40)41-28/h8-13,15-18,22-23,26-28,30H,5-7,14,19-21H2,1-4H3,(H,34,37)(H,35,38)(H,36,39)/t22-,23-,26-,27-,28+,30+/m0/s1.
What are the key properties of (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 563.74 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,13R)-6,9-dibenzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 162963692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).