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

C25H45N3O5 — CID 139585379

IUPACcis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCC(C)C1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NC([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C25H45N3O5/c1-8-10-11-12-13-17(6)19-14-20(29)27-21(15(3)4)24(31)26-18(7)23(30)28-22(16(5)9-2)25(32)33-19/h15-19,21-22H,8-14H2,1-7H3,(H,26,31)(H,27,29)(H,28,30)/t16-,17?,18-,19?,21-,22?/m0/s1
InChIKeyKUFKYQCIWKVNSR-GGYXBBRBSA-N
MW467.65 g/mol
LogP3.08
Rot. Bonds9

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

cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (PubChem CID 139585379) has the molecular formula C25H45N3O5 and a molecular weight of 467.65 g/mol. Its IUPAC name is cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.

Molecular Properties

Compound Namecis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
PubChem CID139585379
Molecular FormulaC25H45N3O5
Molecular Weight467.65 g/mol
Exact Mass467.34
IUPAC Namecis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone
SMILESCCCCCCC(C)C1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NC([C@@H](C)CC)C(=O)O1
InChIInChI=1S/C25H45N3O5/c1-8-10-11-12-13-17(6)19-14-20(29)27-21(15(3)4)24(31)26-18(7)23(30)28-22(16(5)9-2)25(32)33-19/h15-19,21-22H,8-14H2,1-7H3,(H,26,31)(H,27,29)(H,28,30)/t16-,17?,18-,19?,21-,22?/m0/s1
InChIKeyKUFKYQCIWKVNSR-GGYXBBRBSA-N
XLogP3.08
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.65
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The IUPAC name of cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone (CID 139585379) is cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone.
What is the SMILES notation for cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The canonical SMILES for cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is CCCCCCC(C)C1CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)NC([C@@H](C)CC)C(=O)O1.
What is the InChIKey of cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
The InChIKey is KUFKYQCIWKVNSR-GGYXBBRBSA-N. The full InChI is InChI=1S/C25H45N3O5/c1-8-10-11-12-13-17(6)19-14-20(29)27-21(15(3)4)24(31)26-18(7)23(30)28-22(16(5)9-2)25(32)33-19/h15-19,21-22H,8-14H2,1-7H3,(H,26,31)(H,27,29)(H,28,30)/t16-,17?,18-,19?,21-,22?/m0/s1.
What are the key properties of cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone?
cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone has a molecular weight of 467.65 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(6S,9S)-3-[(2S)-butan-2-yl]-6-methyl-13-octan-2-yl-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone is sourced from PubChem (CID 139585379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).