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

C45H56N8O6S2 — CID 90137496

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

methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90137496) has the molecular formula C45H56N8O6S2 and a molecular weight of 869.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 90137496
• Molecular Formula: C45H56N8O6S2
• Molecular Weight: 869.13 g/mol
• Exact Mass: 868.38
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCS[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5SCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3CC3(CCCC3)C4)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H56N8O6S2/c1-25(2)35(50-43(56)58-5)39(54)52-17-19-60-41(52)37-46-23-33(48-37)28-11-9-27(10-12-28)29-13-14-30(32-22-45(21-31(29)32)15-7-8-16-45)34-24-47-38(49-34)42-53(18-20-61-42)40(55)36(26(3)4)51-44(57)59-6/h9-14,23-26,35-36,41-42H,7-8,15-22H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36-,41-,42-/m0/s1
• InChIKey: JVMCXJZMZJTKGY-YXRKCGNLSA-N
• XLogP: 7.70
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.13
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90137496) is methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCS[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5SCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3CC3(CCCC3)C4)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JVMCXJZMZJTKGY-YXRKCGNLSA-N. The full InChI is InChI=1S/C45H56N8O6S2/c1-25(2)35(50-43(56)58-5)39(54)52-17-19-60-41(52)37-46-23-33(48-37)28-11-9-27(10-12-28)29-13-14-30(32-22-45(21-31(29)32)15-7-8-16-45)34-24-47-38(49-34)42-53(18-20-61-42)40(55)36(26(3)4)51-44(57)59-6/h9-14,23-26,35-36,41-42H,7-8,15-22H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 869.13 g/mol, XLogP of 7.70, 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-[5-[7-[4-[2-[(2S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-1,3-thiazolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]-1H-imidazol-2-yl]-1,3-thiazolidin-3-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90137496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).