(3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid

C37H44N6O9 — CID 67034037

IUPAC(3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)[C@@H]4CC5(CN4C(=O)O)OCCCO5)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C37H44N6O9/c1-22(2)31(41-35(47)50-3)34(46)42-15-4-6-28(42)32-38-19-27(40-32)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30(44)20-39-33(45)29-18-37(21-43(29)36(48)49)51-16-5-17-52-37/h7-14,19,22,28-29,31H,4-6,15-18,20-21H2,1-3H3,(H,38,40)(H,39,45)(H,41,47)(H,48,49)/t28-,29-,31-/m0/s1
InChIKeyGXRQEQBIMGVQTH-QMOZSOIISA-N
MW716.79 g/mol
LogP3.97
Rot. Bonds10

About (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid

(3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid (PubChem CID 67034037) has the molecular formula C37H44N6O9 and a molecular weight of 716.79 g/mol. Its IUPAC name is (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid
PubChem CID67034037
Molecular FormulaC37H44N6O9
Molecular Weight716.79 g/mol
Exact Mass716.32
IUPAC Name(3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)[C@@H]4CC5(CN4C(=O)O)OCCCO5)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C37H44N6O9/c1-22(2)31(41-35(47)50-3)34(46)42-15-4-6-28(42)32-38-19-27(40-32)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30(44)20-39-33(45)29-18-37(21-43(29)36(48)49)51-16-5-17-52-37/h7-14,19,22,28-29,31H,4-6,15-18,20-21H2,1-3H3,(H,38,40)(H,39,45)(H,41,47)(H,48,49)/t28-,29-,31-/m0/s1
InChIKeyGXRQEQBIMGVQTH-QMOZSOIISA-N
XLogP3.97
TPSA192.49 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.79
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid with MolForge

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Related Compounds

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 71143229
benzyl (8S)-8-[[2-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
CID 58313074
benzyl 8-[[2-[4-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-1,4-dithia-7-azaspiro[4.4]nonane-7-carboxylate
CID 76757082
methyl N-[(2S)-1-[(2S)-2-[5-[4-(4-acetylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56961488
2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoacetic acid
CID 156596762
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614
tert-butyl 2-[5-[4-[4-[2-[7-[2-(methoxycarbonylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66620662
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;dihydrochloride
CID 73265470
methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70879602
methyl N-[(2S)-1-[(2R)-2-[5-[4-(4-carbamoylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86573170
trideuteriomethyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 169436989

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid?
The IUPAC name of (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid (CID 67034037) is (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid.
What is the SMILES notation for (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid?
The canonical SMILES for (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C(=O)CNC(=O)[C@@H]4CC5(CN4C(=O)O)OCCCO5)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid?
The InChIKey is GXRQEQBIMGVQTH-QMOZSOIISA-N. The full InChI is InChI=1S/C37H44N6O9/c1-22(2)31(41-35(47)50-3)34(46)42-15-4-6-28(42)32-38-19-27(40-32)25-11-7-23(8-12-25)24-9-13-26(14-10-24)30(44)20-39-33(45)29-18-37(21-43(29)36(48)49)51-16-5-17-52-37/h7-14,19,22,28-29,31H,4-6,15-18,20-21H2,1-3H3,(H,38,40)(H,39,45)(H,41,47)(H,48,49)/t28-,29-,31-/m0/s1.
What are the key properties of (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid?
(3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid has a molecular weight of 716.79 g/mol, XLogP of 3.97, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-2-oxoethyl]carbamoyl]-6,10-dioxa-2-azaspiro[4.5]decane-2-carboxylic acid is sourced from PubChem (CID 67034037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).