tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C98H118N12O12 — CID 163547391

About tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 163547391) has the molecular formula C98H118N12O12 and a molecular weight of 1656.09 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 163547391
• Molecular Formula: C98H118N12O12
• Molecular Weight: 1656.09 g/mol
• Exact Mass: 1654.90
• IUPAC Name: tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cccc(NC(=O)C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)c4)c4c3CC3(CCC(C5CCN(C(=O)OC(C)(C)C)[C@@H]5C(=O)Nc5cccc(-c6ccc(-c7ccc(-c8cnc([C@@H]9CCCN9C(=O)OC(C)(C)C)[nH]8)cc7)c7c6CC6(CCCC6)C7)c5)C3)C4)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C98H118N12O12/c1-57(2)82(105-91(115)119-11)89(113)107-44-17-24-79(107)85-99-55-77(103-85)61-33-29-60(30-34-61)69-36-38-71(63-20-15-22-66(48-63)101-87(111)81-26-19-45-108(81)90(114)83(58(3)4)106-92(116)120-12)76-54-98(53-75(69)76)43-39-65(50-98)72-40-47-110(94(118)122-96(8,9)10)84(72)88(112)102-67-23-16-21-64(49-67)70-37-35-68(73-51-97(52-74(70)73)41-13-14-42-97)59-27-31-62(32-28-59)78-56-100-86(104-78)80-25-18-46-109(80)93(117)121-95(5,6)7/h15-16,20-23,27-38,48-49,55-58,65,72,79-84H,13-14,17-19,24-26,39-47,50-54H2,1-12H3,(H,99,103)(H,100,104)(H,101,111)(H,102,112)(H,105,115)(H,106,116)/t65?,72?,79?,80-,81?,82?,83-,84-,98?/m0/s1
• InChIKey: FGFNAMVXHBTPAD-UCCUSMMVSA-N
• XLogP: 18.37
• TPSA: 291.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1656.09
LogP ≤ 5	18.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 163547391) is tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cccc(NC(=O)C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)c4)c4c3CC3(CCC(C5CCN(C(=O)OC(C)(C)C)[C@@H]5C(=O)Nc5cccc(-c6ccc(-c7ccc(-c8cnc([C@@H]9CCCN9C(=O)OC(C)(C)C)[nH]8)cc7)c7c6CC6(CCCC6)C7)c5)C3)C4)cc2)[nH]1)C(C)C.

What is the InChIKey of tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is FGFNAMVXHBTPAD-UCCUSMMVSA-N. The full InChI is InChI=1S/C98H118N12O12/c1-57(2)82(105-91(115)119-11)89(113)107-44-17-24-79(107)85-99-55-77(103-85)61-33-29-60(30-34-61)69-36-38-71(63-20-15-22-66(48-63)101-87(111)81-26-19-45-108(81)90(114)83(58(3)4)106-92(116)120-12)76-54-98(53-75(69)76)43-39-65(50-98)72-40-47-110(94(118)122-96(8,9)10)84(72)88(112)102-67-23-16-21-64(49-67)70-37-35-68(73-51-97(52-74(70)73)41-13-14-42-97)59-27-31-62(32-28-59)78-56-100-86(104-78)80-25-18-46-109(80)93(117)121-95(5,6)7/h15-16,20-23,27-38,48-49,55-58,65,72,79-84H,13-14,17-19,24-26,39-47,50-54H2,1-12H3,(H,99,103)(H,100,104)(H,101,111)(H,102,112)(H,105,115)(H,106,116)/t65?,72?,79?,80-,81?,82?,83-,84-,98?/m0/s1.

What are the key properties of tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 1656.09 g/mol, XLogP of 18.37, 19 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[4-[3-[[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-7-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,3'-cyclopentane]-1'-yl]-2-[[3-[7-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163547391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).