(2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide

C24H38N4O4 — CID 46849845

IUPAC(2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide
SMILESC/C=C/C=C/C=C/C(=O)N[C@H]1CCCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C24H38N4O4/c1-7-8-9-10-11-15-20(29)26-19-14-12-13-16-25-22(30)18(4)27(5)24(32)21(17(2)3)28(6)23(19)31/h7-11,15,17-19,21H,12-14,16H2,1-6H3,(H,25,30)(H,26,29)/b8-7+,10-9+,15-11+/t18-,19-,21-/m0/s1
InChIKeyWTFVTPDZPCKVCO-FPSIIMKOSA-N
MW446.59 g/mol
LogP1.79
Rot. Bonds5

About (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide

(2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide (PubChem CID 46849845) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide
PubChem CID46849845
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Name(2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide
SMILESC/C=C/C=C/C=C/C(=O)N[C@H]1CCCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C24H38N4O4/c1-7-8-9-10-11-15-20(29)26-19-14-12-13-16-25-22(30)18(4)27(5)24(32)21(17(2)3)28(6)23(19)31/h7-11,15,17-19,21H,12-14,16H2,1-6H3,(H,25,30)(H,26,29)/b8-7+,10-9+,15-11+/t18-,19-,21-/m0/s1
InChIKeyWTFVTPDZPCKVCO-FPSIIMKOSA-N
XLogP1.79
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide?
The IUPAC name of (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide (CID 46849845) is (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide.
What is the SMILES notation for (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide?
The canonical SMILES for (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide is C/C=C/C=C/C=C/C(=O)N[C@H]1CCCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.
What is the InChIKey of (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide?
The InChIKey is WTFVTPDZPCKVCO-FPSIIMKOSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-7-8-9-10-11-15-20(29)26-19-14-12-13-16-25-22(30)18(4)27(5)24(32)21(17(2)3)28(6)23(19)31/h7-11,15,17-19,21H,12-14,16H2,1-6H3,(H,25,30)(H,26,29)/b8-7+,10-9+,15-11+/t18-,19-,21-/m0/s1.
What are the key properties of (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide?
(2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide has a molecular weight of 446.59 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclotridec-9-yl]octa-2,4,6-trienamide is sourced from PubChem (CID 46849845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).