methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H66N8O7 — CID 90202070

IUPACmethyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2(COC2)c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)C4)cc2N1)C(C)C
InChIInChI=1S/C54H66N8O7/c1-31(2)45(58-51(65)67-5)49(63)61-23-9-11-43(61)47-55-28-42(57-47)34-15-13-33(14-16-34)36-18-19-37(39-27-53(26-38(36)39)21-7-8-22-53)35-17-20-40-41(25-35)56-48(60-54(40)29-69-30-54)44-12-10-24-62(44)50(64)46(32(3)4)59-52(66)68-6/h13-20,25,28,31-32,43-46H,7-12,21-24,26-27,29-30H2,1-6H3,(H,55,57)(H,56,60)(H,58,65)(H,59,66)/t43-,44-,45-,46-/m0/s1
InChIKeyDTGWEKJOZNNYKZ-AXYJRABVSA-N
MW939.17 g/mol
LogP8.53
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90202070) has the molecular formula C54H66N8O7 and a molecular weight of 939.17 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90202070
Molecular FormulaC54H66N8O7
Molecular Weight939.17 g/mol
Exact Mass938.51
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2(COC2)c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)C4)cc2N1)C(C)C
InChIInChI=1S/C54H66N8O7/c1-31(2)45(58-51(65)67-5)49(63)61-23-9-11-43(61)47-55-28-42(57-47)34-15-13-33(14-16-34)36-18-19-37(39-27-53(26-38(36)39)21-7-8-22-53)35-17-20-40-41(25-35)56-48(60-54(40)29-69-30-54)44-12-10-24-62(44)50(64)46(32(3)4)59-52(66)68-6/h13-20,25,28,31-32,43-46H,7-12,21-24,26-27,29-30H2,1-6H3,(H,55,57)(H,56,60)(H,58,65)(H,59,66)/t43-,44-,45-,46-/m0/s1
InChIKeyDTGWEKJOZNNYKZ-AXYJRABVSA-N
XLogP8.53
TPSA179.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.17
LogP ≤ 58.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90202070) is methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC2(COC2)c2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)C4)cc2N1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DTGWEKJOZNNYKZ-AXYJRABVSA-N. The full InChI is InChI=1S/C54H66N8O7/c1-31(2)45(58-51(65)67-5)49(63)61-23-9-11-43(61)47-55-28-42(57-47)34-15-13-33(14-16-34)36-18-19-37(39-27-53(26-38(36)39)21-7-8-22-53)35-17-20-40-41(25-35)56-48(60-54(40)29-69-30-54)44-12-10-24-62(44)50(64)46(32(3)4)59-52(66)68-6/h13-20,25,28,31-32,43-46H,7-12,21-24,26-27,29-30H2,1-6H3,(H,55,57)(H,56,60)(H,58,65)(H,59,66)/t43-,44-,45-,46-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 939.17 g/mol, XLogP of 8.53, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[7-[7-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90202070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).