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

C22H34N4O4 — CID 46849846

IUPAC(2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide
SMILESC/C=C\C=C\C=C\C(=O)N[C@H]1CCCNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)25-17-12-11-14-23-20(28)16(4)24-21(29)19(15(2)3)26(5)22(17)30/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/b7-6-,9-8+,13-10+/t16-,17-,19-/m0/s1
InChIKeyIBQPLRWXHSRNAW-HKOHPQHRSA-N
MW418.54 g/mol
LogP1.06
Rot. Bonds5

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

(2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide (PubChem CID 46849846) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is (2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide
PubChem CID46849846
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Name(2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide
SMILESC/C=C\C=C\C=C\C(=O)N[C@H]1CCCNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)25-17-12-11-14-23-20(28)16(4)24-21(29)19(15(2)3)26(5)22(17)30/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/b7-6-,9-8+,13-10+/t16-,17-,19-/m0/s1
InChIKeyIBQPLRWXHSRNAW-HKOHPQHRSA-N
XLogP1.06
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.06
H-Bond Donors ≤ 53
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,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide?
The IUPAC name of (2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide (CID 46849846) is (2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide.
What is the SMILES notation for (2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide?
The canonical SMILES for (2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide is C/C=C\C=C\C=C\C(=O)N[C@H]1CCCNC(=O)[C@H](C)NC(=O)[C@H](C(C)C)N(C)C1=O.
What is the InChIKey of (2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide?
The InChIKey is IBQPLRWXHSRNAW-HKOHPQHRSA-N. The full InChI is InChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)25-17-12-11-14-23-20(28)16(4)24-21(29)19(15(2)3)26(5)22(17)30/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H,23,28)(H,24,29)(H,25,27)/b7-6-,9-8+,13-10+/t16-,17-,19-/m0/s1.
What are the key properties of (2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide?
(2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide has a molecular weight of 418.54 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide is sourced from PubChem (CID 46849846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).