(2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide

C21H34N4O4 — CID 46849844

IUPAC(2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C21H34N4O4/c1-7-8-9-12-17(26)23-16-11-10-13-22-19(27)15(4)24(5)21(29)18(14(2)3)25(6)20(16)28/h7-9,12,14-16,18H,10-11,13H2,1-6H3,(H,22,27)(H,23,26)/b8-7+,12-9+/t15-,16-,18-/m0/s1
InChIKeyYDMIIJJQQVACFZ-DHHXFONYSA-N
MW406.53 g/mol
LogP0.84
Rot. Bonds4

About (2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide

(2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide (PubChem CID 46849844) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is (2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide
PubChem CID46849844
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Name(2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C21H34N4O4/c1-7-8-9-12-17(26)23-16-11-10-13-22-19(27)15(4)24(5)21(29)18(14(2)3)25(6)20(16)28/h7-9,12,14-16,18H,10-11,13H2,1-6H3,(H,22,27)(H,23,26)/b8-7+,12-9+/t15-,16-,18-/m0/s1
InChIKeyYDMIIJJQQVACFZ-DHHXFONYSA-N
XLogP0.84
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 50.84
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)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide (CID 46849844) is (2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide is C/C=C/C=C/C(=O)N[C@H]1CCCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O.
What is the InChIKey of (2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide?
The InChIKey is YDMIIJJQQVACFZ-DHHXFONYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-7-8-9-12-17(26)23-16-11-10-13-22-19(27)15(4)24(5)21(29)18(14(2)3)25(6)20(16)28/h7-9,12,14-16,18H,10-11,13H2,1-6H3,(H,22,27)(H,23,26)/b8-7+,12-9+/t15-,16-,18-/m0/s1.
What are the key properties of (2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide?
(2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide has a molecular weight of 406.53 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]hexa-2,4-dienamide is sourced from PubChem (CID 46849844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).