(2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone

C29H44N2O5 — CID 159046376

IUPAC(2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone
SMILESCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)C[C@H]([C@@H](C)C(C)C)C(=O)O1
InChIInChI=1S/C29H44N2O5/c1-7-8-12-19(4)26-17-27(33)31-24(15-22-13-10-9-11-14-22)28(34)30-21(6)25(32)16-23(29(35)36-26)20(5)18(2)3/h9-11,13-14,18-21,23-24,26H,7-8,12,15-17H2,1-6H3,(H,30,34)(H,31,33)/t19-,20-,21-,23+,24-,26-/m0/s1
InChIKeyJWRZSILBKLXVDJ-CVVXNRCUSA-N
MW500.68 g/mol
LogP4.23
Rot. Bonds8

About (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone

(2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone (PubChem CID 159046376) has the molecular formula C29H44N2O5 and a molecular weight of 500.68 g/mol. Its IUPAC name is (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone.

Molecular Properties

Compound Name(2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone
PubChem CID159046376
Molecular FormulaC29H44N2O5
Molecular Weight500.68 g/mol
Exact Mass500.33
IUPAC Name(2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone
SMILESCCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)C[C@H]([C@@H](C)C(C)C)C(=O)O1
InChIInChI=1S/C29H44N2O5/c1-7-8-12-19(4)26-17-27(33)31-24(15-22-13-10-9-11-14-22)28(34)30-21(6)25(32)16-23(29(35)36-26)20(5)18(2)3/h9-11,13-14,18-21,23-24,26H,7-8,12,15-17H2,1-6H3,(H,30,34)(H,31,33)/t19-,20-,21-,23+,24-,26-/m0/s1
InChIKeyJWRZSILBKLXVDJ-CVVXNRCUSA-N
XLogP4.23
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone with MolForge

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Related Compounds

(6S,9S,13S)-9-benzyl-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 177404441
(3R,6S,9R,13R)-3-benzyl-13-[(2S)-hexan-2-yl]-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 46240350
(3R,6S,9R,13R)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-9-[(4-phenylphenyl)methyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 46240453
(3S,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-(1H-indol-3-ylmethyl)-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 70881974
(3R,6S,9S,13S)-9-[(4-bromophenyl)methyl]-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11649839
(3R,6S,9R,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-6-(hydroxymethyl)-3-[(2S)-2-methylbutyl]-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 44578337
2-[(3S,6R,9R,13R)-9-benzyl-4-cyclohexyl-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-3-yl]acetic acid
CID 46241911
3-butan-2-yl-13-hexan-2-yl-6-methyl-9-(naphthalen-2-ylmethyl)-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11489547
2-[(3R,6S,9S,13S)-9-benzyl-13-[(2S)-hexan-2-yl]-3-[(2R)-2-methylbutyl]-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-6-yl]acetamide
CID 44578340
(3R,6S,9S,13S)-3-[(2S)-butan-2-yl]-9-[(2-fluorophenyl)methyl]-13-[(2S)-hexan-2-yl]-6-methyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 11670637
2-[[(3R,6S,9R,13S)-3-[(2S)-butan-2-yl]-13-[(2S)-hexan-2-yl]-6-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridec-9-yl]methyl]benzonitrile
CID 70881916
(7S,10S,13S,16R,19S)-10-benzyl-13-methyl-16-(2-methylpropyl)-7-[(2S)-octan-2-yl]-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
CID 146682068

Frequently Asked Questions

What is the IUPAC name of (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone?
The IUPAC name of (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone (CID 159046376) is (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone.
What is the SMILES notation for (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone?
The canonical SMILES for (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone is CCCC[C@H](C)[C@@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)C[C@H]([C@@H](C)C(C)C)C(=O)O1.
What is the InChIKey of (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone?
The InChIKey is JWRZSILBKLXVDJ-CVVXNRCUSA-N. The full InChI is InChI=1S/C29H44N2O5/c1-7-8-12-19(4)26-17-27(33)31-24(15-22-13-10-9-11-14-22)28(34)30-21(6)25(32)16-23(29(35)36-26)20(5)18(2)3/h9-11,13-14,18-21,23-24,26H,7-8,12,15-17H2,1-6H3,(H,30,34)(H,31,33)/t19-,20-,21-,23+,24-,26-/m0/s1.
What are the key properties of (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone?
(2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone has a molecular weight of 500.68 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,9S,12R)-6-benzyl-2-[(2S)-hexan-2-yl]-9-methyl-12-[(2S)-3-methylbutan-2-yl]-1-oxa-5,8-diazacyclotridecane-4,7,10,13-tetrone is sourced from PubChem (CID 159046376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).