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

C26H45N3O5 — CID 11691489

IUPAC(3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCC[C@@H]1CC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C26H45N3O5/c1-5-7-9-14-20-16-22(30)28-21(15-19-12-10-8-11-13-19)25(32)27-18(4)24(31)29-23(17(3)6-2)26(33)34-20/h17-21,23H,5-16H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)/t17-,18-,20+,21-,23+/m0/s1
InChIKeyYORVVLSFGMBGPQ-VQYHNWKHSA-N
MW479.66 g/mol
LogP3.37
Rot. Bonds8

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

(3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 11691489) has the molecular formula C26H45N3O5 and a molecular weight of 479.66 g/mol. Its IUPAC name is (3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID11691489
Molecular FormulaC26H45N3O5
Molecular Weight479.66 g/mol
Exact Mass479.34
IUPAC Name(3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCC[C@@H]1CC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C26H45N3O5/c1-5-7-9-14-20-16-22(30)28-21(15-19-12-10-8-11-13-19)25(32)27-18(4)24(31)29-23(17(3)6-2)26(33)34-20/h17-21,23H,5-16H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)/t17-,18-,20+,21-,23+/m0/s1
InChIKeyYORVVLSFGMBGPQ-VQYHNWKHSA-N
XLogP3.37
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

trans-(6S,9S)-3-[(2S)-butan-2-yl]-9-[(2-chlorophenyl)methyl]-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 177467573
2-[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-12-propan-2-yl-19-undecyl-1-oxa-4,7,10,13,16-pentazacyclononadec-9-yl]acetic acid
CID 11803366
(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
3,6,9-tris(2-methylpropyl)-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
CID 163160835
(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
7-heptyl-3-(hydroxymethyl)-1,4-oxazepane-2,5-dione
CID 175313276
trans-(3S,10S)-7,14-dihexyl-3,10-bis(hydroxymethyl)-1,8-dioxa-4,11-diazacyclotetradecane-2,5,9,12-tetrone
CID 24850248
(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
(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
2-[(6R,12S,15R,21S)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-25-tridecyl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetic acid
CID 177393230
3-[(3R,6S,9R,12R,15S,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-25-(11-methyldodecyl)-6,12,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CID 163009335
3-[3-butan-2-yl-9-(carboxymethyl)-6,12,15,18-tetrakis(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
CID 14732353

Frequently Asked Questions

What is the IUPAC name of (3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 11691489) is (3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCCC[C@@H]1CC(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](C)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1.
What is the InChIKey of (3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is YORVVLSFGMBGPQ-VQYHNWKHSA-N. The full InChI is InChI=1S/C26H45N3O5/c1-5-7-9-14-20-16-22(30)28-21(15-19-12-10-8-11-13-19)25(32)27-18(4)24(31)29-23(17(3)6-2)26(33)34-20/h17-21,23H,5-16H2,1-4H3,(H,27,32)(H,28,30)(H,29,31)/t17-,18-,20+,21-,23+/m0/s1.
What are the key properties of (3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
(3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 479.66 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,9S,13R)-3-[(2S)-butan-2-yl]-9-(cyclohexylmethyl)-6-methyl-13-pentyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 11691489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).