(E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide

C24H36N4O2 — CID 16745335

IUPAC(E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)N[C@@H](C)CN1C2=NC[C@H](C(C)C)N2C[C@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C24H36N4O2/c1-7-17(4)23(29)26-18(5)14-27-20(12-19-8-10-21(30-6)11-9-19)15-28-22(16(2)3)13-25-24(27)28/h7-11,16,18,20,22H,12-15H2,1-6H3,(H,26,29)/b17-7+/t18-,20+,22+/m0/s1
InChIKeyUGYYPRCXNKYQCW-KVZWCYMHSA-N
MW412.58 g/mol
LogP3.09
Rot. Bonds8

About (E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide

(E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide (PubChem CID 16745335) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide
PubChem CID16745335
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name(E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide
SMILESC/C=C(\C)C(=O)N[C@@H](C)CN1C2=NC[C@H](C(C)C)N2C[C@H]1Cc1ccc(OC)cc1
InChIInChI=1S/C24H36N4O2/c1-7-17(4)23(29)26-18(5)14-27-20(12-19-8-10-21(30-6)11-9-19)15-28-22(16(2)3)13-25-24(27)28/h7-11,16,18,20,22H,12-15H2,1-6H3,(H,26,29)/b17-7+/t18-,20+,22+/m0/s1
InChIKeyUGYYPRCXNKYQCW-KVZWCYMHSA-N
XLogP3.09
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide?
The IUPAC name of (E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide (CID 16745335) is (E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide?
The canonical SMILES for (E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide is C/C=C(\C)C(=O)N[C@@H](C)CN1C2=NC[C@H](C(C)C)N2C[C@H]1Cc1ccc(OC)cc1.
What is the InChIKey of (E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide?
The InChIKey is UGYYPRCXNKYQCW-KVZWCYMHSA-N. The full InChI is InChI=1S/C24H36N4O2/c1-7-17(4)23(29)26-18(5)14-27-20(12-19-8-10-21(30-6)11-9-19)15-28-22(16(2)3)13-25-24(27)28/h7-11,16,18,20,22H,12-15H2,1-6H3,(H,26,29)/b17-7+/t18-,20+,22+/m0/s1.
What are the key properties of (E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide?
(E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide has a molecular weight of 412.58 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2S)-1-[(3S,6R)-6-[(4-methoxyphenyl)methyl]-3-propan-2-yl-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]propan-2-yl]-2-methylbut-2-enamide is sourced from PubChem (CID 16745335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).