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

C20H30N4O5 — CID 139587373

IUPAC(2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide
SMILESCC(C)[C@H]1C(=O)N[C@@H](C)C(=O)NCCC[C@H](NC(=O)/C=C/C=C/C=O)C(=O)N1C
InChIInChI=1S/C20H30N4O5/c1-13(2)17-19(28)22-14(3)18(27)21-11-8-9-15(20(29)24(17)4)23-16(26)10-6-5-7-12-25/h5-7,10,12-15,17H,8-9,11H2,1-4H3,(H,21,27)(H,22,28)(H,23,26)/b7-5+,10-6+/t14-,15-,17-/m0/s1
InChIKeyUITINDVBHJVYAN-CAYPRPDESA-N
MW406.48 g/mol
LogP-0.32
Rot. Bonds5

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

(2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide (PubChem CID 139587373) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide
PubChem CID139587373
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name(2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide
SMILESCC(C)[C@H]1C(=O)N[C@@H](C)C(=O)NCCC[C@H](NC(=O)/C=C/C=C/C=O)C(=O)N1C
InChIInChI=1S/C20H30N4O5/c1-13(2)17-19(28)22-14(3)18(27)21-11-8-9-15(20(29)24(17)4)23-16(26)10-6-5-7-12-25/h5-7,10,12-15,17H,8-9,11H2,1-4H3,(H,21,27)(H,22,28)(H,23,26)/b7-5+,10-6+/t14-,15-,17-/m0/s1
InChIKeyUITINDVBHJVYAN-CAYPRPDESA-N
XLogP-0.32
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide with MolForge

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Related Compounds

Sclerotiotide A
CID 46849843
Sclerotiotide B
CID 46849844
Sclerotiotide F
CID 46850006
Jbir-15
CID 46906560
Sclerotiotide C
CID 46849845
Aspochracin
CID 92448043
Sclerotiotide D
CID 46849846
Sclerotiotide E
CID 46850005
(2'R,3'S)-((2E,4E)-2-methyl-hexa-2,4-dienoic acid-allo-isoleucinaldehyde)
CID 139586591
NCGC00385036-01_C22H34N4O4_N-Methyl-N-[(2E,4E,6E)-2,4,6-octatrienoyl]valylalanylprolinamide
CID 51136279
(2'S,3'S)-[(2E,4E)-2-methyl-hexa-2,4-dienoic acid isoleucinaldehyde]
CID 139583657
N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide
CID 162986347

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide (CID 139587373) is (2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide is CC(C)[C@H]1C(=O)N[C@@H](C)C(=O)NCCC[C@H](NC(=O)/C=C/C=C/C=O)C(=O)N1C.
What is the InChIKey of (2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide?
The InChIKey is UITINDVBHJVYAN-CAYPRPDESA-N. The full InChI is InChI=1S/C20H30N4O5/c1-13(2)17-19(28)22-14(3)18(27)21-11-8-9-15(20(29)24(17)4)23-16(26)10-6-5-7-12-25/h5-7,10,12-15,17H,8-9,11H2,1-4H3,(H,21,27)(H,22,28)(H,23,26)/b7-5+,10-6+/t14-,15-,17-/m0/s1.
What are the key properties of (2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide?
(2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide has a molecular weight of 406.48 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-[(3S,6S,9S)-3,7-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]-6-oxohexa-2,4-dienamide is sourced from PubChem (CID 139587373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).