(6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

C27H36N6O5 — CID 54590811

IUPAC(6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
SMILESC=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@@H](c2cn(Cc3ccccc3)nn2)[C@@H]1C
InChIInChI=1S/C27H36N6O5/c1-16(2)24-26(36)28-13-23(35)38-25(21-15-33(31-30-21)14-20-10-8-7-9-11-20)18(4)17(3)12-22(34)29-19(5)27(37)32(24)6/h7-11,15-16,18-19,24-25H,3,12-14H2,1-2,4-6H3,(H,28,36)(H,29,34)/t18-,19+,24+,25-/m1/s1
InChIKeyWVCJVGJDDSLCBD-QIMADWELSA-N
MW524.62 g/mol
LogP1.61
Rot. Bonds4

About (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone

(6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone (PubChem CID 54590811) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
PubChem CID54590811
Molecular FormulaC27H36N6O5
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC Name(6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone
SMILESC=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@@H](c2cn(Cc3ccccc3)nn2)[C@@H]1C
InChIInChI=1S/C27H36N6O5/c1-16(2)24-26(36)28-13-23(35)38-25(21-15-33(31-30-21)14-20-10-8-7-9-11-20)18(4)17(3)12-22(34)29-19(5)27(37)32(24)6/h7-11,15-16,18-19,24-25H,3,12-14H2,1-2,4-6H3,(H,28,36)(H,29,34)/t18-,19+,24+,25-/m1/s1
InChIKeyWVCJVGJDDSLCBD-QIMADWELSA-N
XLogP1.61
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone?
The IUPAC name of (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone (CID 54590811) is (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone?
The canonical SMILES for (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone is C=C1CC(=O)N[C@@H](C)C(=O)N(C)[C@@H](C(C)C)C(=O)NCC(=O)O[C@@H](c2cn(Cc3ccccc3)nn2)[C@@H]1C.
What is the InChIKey of (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone?
The InChIKey is WVCJVGJDDSLCBD-QIMADWELSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-16(2)24-26(36)28-13-23(35)38-25(21-15-33(31-30-21)14-20-10-8-7-9-11-20)18(4)17(3)12-22(34)29-19(5)27(37)32(24)6/h7-11,15-16,18-19,24-25H,3,12-14H2,1-2,4-6H3,(H,28,36)(H,29,34)/t18-,19+,24+,25-/m1/s1.
What are the key properties of (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone?
(6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone has a molecular weight of 524.62 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S,14R,15R)-15-(1-benzyltriazol-4-yl)-7,9,14-trimethyl-13-methylidene-6-propan-2-yl-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 54590811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).