(2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one

C33H52N3O5P — CID 10258044

IUPAC(2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one
SMILESCCOP(=O)(OCC)[C@H](CCC[C@H]1C(=O)N(C)[C@H](C(C)(C)C)N1C(=O)c1ccccc1)/N=C1\C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C33H52N3O5P/c1-10-40-42(39,41-11-2)27(34-26-22-24-20-21-33(26,8)32(24,6)7)19-15-18-25-29(38)35(9)30(31(3,4)5)36(25)28(37)23-16-13-12-14-17-23/h12-14,16-17,24-25,27,30H,10-11,15,18-22H2,1-9H3/b34-26+/t24-,25+,27-,30+,33+/m1/s1
InChIKeySANAQEHWOOHAMK-NQJXLTBKSA-N
MW601.77 g/mol
LogP7.39
Rot. Bonds11

About (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one

(2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one (PubChem CID 10258044) has the molecular formula C33H52N3O5P and a molecular weight of 601.77 g/mol. Its IUPAC name is (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one.

Molecular Properties

Compound Name(2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one
PubChem CID10258044
Molecular FormulaC33H52N3O5P
Molecular Weight601.77 g/mol
Exact Mass601.36
IUPAC Name(2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one
SMILESCCOP(=O)(OCC)[C@H](CCC[C@H]1C(=O)N(C)[C@H](C(C)(C)C)N1C(=O)c1ccccc1)/N=C1\C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C33H52N3O5P/c1-10-40-42(39,41-11-2)27(34-26-22-24-20-21-33(26,8)32(24,6)7)19-15-18-25-29(38)35(9)30(31(3,4)5)36(25)28(37)23-16-13-12-14-17-23/h12-14,16-17,24-25,27,30H,10-11,15,18-22H2,1-9H3/b34-26+/t24-,25+,27-,30+,33+/m1/s1
InChIKeySANAQEHWOOHAMK-NQJXLTBKSA-N
XLogP7.39
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.77
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one with MolForge

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Related Compounds

1-benzoyl-2-tert-butyl-3-methyl-5-(2-methylsulfanylethyl)imidazolidin-4-one
CID 571299
(2S,5R)-1-benzoyl-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one
CID 91703996
N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23350614
[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] benzoate
CID 4633669
1-benzoyl-2-tert-butyl-3-methyl-5-propan-2-ylimidazolidin-4-one
CID 13491013
2-[2-[(E)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]oxyethylcarbamoyl]benzoic acid
CID 7859165
4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 23327909
ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate
CID 101096080
4-(propan-2-yloxymethyl)-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328126
tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate
CID 9371997
1-O-ethyl 5-O-methyl (2R,3R)-3-methyl-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pentanedioate
CID 14902530

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one?
The IUPAC name of (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one (CID 10258044) is (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one.
What is the SMILES notation for (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one?
The canonical SMILES for (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one is CCOP(=O)(OCC)[C@H](CCC[C@H]1C(=O)N(C)[C@H](C(C)(C)C)N1C(=O)c1ccccc1)/N=C1\C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one?
The InChIKey is SANAQEHWOOHAMK-NQJXLTBKSA-N. The full InChI is InChI=1S/C33H52N3O5P/c1-10-40-42(39,41-11-2)27(34-26-22-24-20-21-33(26,8)32(24,6)7)19-15-18-25-29(38)35(9)30(31(3,4)5)36(25)28(37)23-16-13-12-14-17-23/h12-14,16-17,24-25,27,30H,10-11,15,18-22H2,1-9H3/b34-26+/t24-,25+,27-,30+,33+/m1/s1.
What are the key properties of (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one?
(2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one has a molecular weight of 601.77 g/mol, XLogP of 7.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-benzoyl-2-tert-butyl-5-[(4R)-4-diethoxyphosphoryl-4-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butyl]-3-methylimidazolidin-4-one is sourced from PubChem (CID 10258044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).