phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C67H78N8O7 — CID 144633712

About phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144633712) has the molecular formula C67H78N8O7 and a molecular weight of 1107.41 g/mol. Its IUPAC name is phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144633712
• Molecular Formula: C67H78N8O7
• Molecular Weight: 1107.41 g/mol
• Exact Mass: 1106.60
• IUPAC Name: phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC[C@@H](c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC(C)(C)CN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)N(CCC)C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C
• InChI: InChI=1S/C67H78N8O7/c1-9-19-55(74(34-10-2)62(77)57(41(3)4)71-64(79)81-46-20-13-11-14-21-46)60-69-53-31-28-45(35-50(53)61(76)73-60)49-30-29-48(51-36-67(37-52(49)51)32-17-18-33-67)43-24-26-44(27-25-43)54-39-68-59(70-54)56-38-66(7,8)40-75(56)63(78)58(42(5)6)72-65(80)82-47-22-15-12-16-23-47/h11-16,20-31,35,39,41-42,55-58H,9-10,17-19,32-34,36-38,40H2,1-8H3,(H,68,70)(H,71,79)(H,72,80)(H,69,73,76)/t55-,56-,57-,58-/m0/s1
• InChIKey: RENBKDWZOFTJRD-FFWKYUIQSA-N
• XLogP: 13.31
• TPSA: 191.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.41
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144633712) is phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC[C@@H](c1nc2ccc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CC(C)(C)CN6C(=O)[C@@H](NC(=O)Oc6ccccc6)C(C)C)[nH]5)cc4)c4c3CC3(CCCC3)C4)cc2c(=O)[nH]1)N(CCC)C(=O)[C@@H](NC(=O)Oc1ccccc1)C(C)C.

What is the InChIKey of phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RENBKDWZOFTJRD-FFWKYUIQSA-N. The full InChI is InChI=1S/C67H78N8O7/c1-9-19-55(74(34-10-2)62(77)57(41(3)4)71-64(79)81-46-20-13-11-14-21-46)60-69-53-31-28-45(35-50(53)61(76)73-60)49-30-29-48(51-36-67(37-52(49)51)32-17-18-33-67)43-24-26-44(27-25-43)54-39-68-59(70-54)56-38-66(7,8)40-75(56)63(78)58(42(5)6)72-65(80)82-47-22-15-12-16-23-47/h11-16,20-31,35,39,41-42,55-58H,9-10,17-19,32-34,36-38,40H2,1-8H3,(H,68,70)(H,71,79)(H,72,80)(H,69,73,76)/t55-,56-,57-,58-/m0/s1.

What are the key properties of phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1107.41 g/mol, XLogP of 13.31, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl N-[(2S)-1-[(2S)-4,4-dimethyl-2-[5-[4-[7-[2-[(1S)-1-[[(2S)-3-methyl-2-(phenoxycarbonylamino)butanoyl]-propylamino]butyl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144633712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).