(E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide

C22H36N4O5 — CID 163061689

IUPAC(E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
SMILESCC(C)CC/C=C/C(=O)N[C@@H]1CCCNC(=O)[C@H](C(C)C)NC(=O)C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C22H36N4O5/c1-13(2)9-6-7-11-17(27)25-16-10-8-12-23-21(30)18(14(3)4)26-22(31)19(28)15(5)24-20(16)29/h7,11,13-16,18H,6,8-10,12H2,1-5H3,(H,23,30)(H,24,29)(H,25,27)(H,26,31)/b11-7+/t15-,16-,18+/m1/s1
InChIKeyAFJZBVRODZOFAV-OXUMXOESSA-N
MW436.55 g/mol
LogP0.59
Rot. Bonds6

About (E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide

(E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide (PubChem CID 163061689) has the molecular formula C22H36N4O5 and a molecular weight of 436.55 g/mol. Its IUPAC name is (E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide.

Molecular Properties

Compound Name(E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
PubChem CID163061689
Molecular FormulaC22H36N4O5
Molecular Weight436.55 g/mol
Exact Mass436.27
IUPAC Name(E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
SMILESCC(C)CC/C=C/C(=O)N[C@@H]1CCCNC(=O)[C@H](C(C)C)NC(=O)C(=O)[C@@H](C)NC1=O
InChIInChI=1S/C22H36N4O5/c1-13(2)9-6-7-11-17(27)25-16-10-8-12-23-21(30)18(14(3)4)26-22(31)19(28)15(5)24-20(16)29/h7,11,13-16,18H,6,8-10,12H2,1-5H3,(H,23,30)(H,24,29)(H,25,27)(H,26,31)/b11-7+/t15-,16-,18+/m1/s1
InChIKeyAFJZBVRODZOFAV-OXUMXOESSA-N
XLogP0.59
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide?
The IUPAC name of (E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide (CID 163061689) is (E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide.
What is the SMILES notation for (E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide?
The canonical SMILES for (E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide is CC(C)CC/C=C/C(=O)N[C@@H]1CCCNC(=O)[C@H](C(C)C)NC(=O)C(=O)[C@@H](C)NC1=O.
What is the InChIKey of (E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide?
The InChIKey is AFJZBVRODZOFAV-OXUMXOESSA-N. The full InChI is InChI=1S/C22H36N4O5/c1-13(2)9-6-7-11-17(27)25-16-10-8-12-23-21(30)18(14(3)4)26-22(31)19(28)15(5)24-20(16)29/h7,11,13-16,18H,6,8-10,12H2,1-5H3,(H,23,30)(H,24,29)(H,25,27)(H,26,31)/b11-7+/t15-,16-,18+/m1/s1.
What are the key properties of (E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide?
(E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide has a molecular weight of 436.55 g/mol, XLogP of 0.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-methyl-N-[(3S,7R,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]hept-2-enamide is sourced from PubChem (CID 163061689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).