methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H52N8O7 — CID 56962051

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2C32CC2)[nH]1)C(C)C
InChIInChI=1S/C43H52N8O7/c1-23(2)35(48-41(54)56-5)39(52)50-17-7-9-31(50)37-44-21-29(46-37)25-12-14-33-28(19-25)43(15-16-43)27-13-11-26(20-34(27)58-33)30-22-45-38(47-30)32-10-8-18-51(32)40(53)36(24(3)4)49-42(55)57-6/h11-14,19-24,31-32,35-36H,7-10,15-18H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t31-,32-,35-,36-/m0/s1
InChIKeyUTWHAQRQXXLEHK-VOIOCNMVSA-N
MW792.94 g/mol
LogP6.74
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 56962051) has the molecular formula C43H52N8O7 and a molecular weight of 792.94 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID56962051
Molecular FormulaC43H52N8O7
Molecular Weight792.94 g/mol
Exact Mass792.40
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2C32CC2)[nH]1)C(C)C
InChIInChI=1S/C43H52N8O7/c1-23(2)35(48-41(54)56-5)39(52)50-17-7-9-31(50)37-44-21-29(46-37)25-12-14-33-28(19-25)43(15-16-43)27-13-11-26(20-34(27)58-33)30-22-45-38(47-30)32-10-8-18-51(32)40(53)36(24(3)4)49-42(55)57-6/h11-14,19-24,31-32,35-36H,7-10,15-18H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t31-,32-,35-,36-/m0/s1
InChIKeyUTWHAQRQXXLEHK-VOIOCNMVSA-N
XLogP6.74
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 56.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 56962051) is methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)Oc2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2C32CC2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UTWHAQRQXXLEHK-VOIOCNMVSA-N. The full InChI is InChI=1S/C43H52N8O7/c1-23(2)35(48-41(54)56-5)39(52)50-17-7-9-31(50)37-44-21-29(46-37)25-12-14-33-28(19-25)43(15-16-43)27-13-11-26(20-34(27)58-33)30-22-45-38(47-30)32-10-8-18-51(32)40(53)36(24(3)4)49-42(55)57-6/h11-14,19-24,31-32,35-36H,7-10,15-18H2,1-6H3,(H,44,46)(H,45,47)(H,48,54)(H,49,55)/t31-,32-,35-,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 792.94 g/mol, XLogP of 6.74, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[6'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]spiro[cyclopropane-1,9'-xanthene]-2'-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 56962051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).