methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

C57H78N8O6 — CID 145019476

About methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate

methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 145019476) has the molecular formula C57H78N8O6 and a molecular weight of 971.30 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 145019476
• Molecular Formula: C57H78N8O6
• Molecular Weight: 971.30 g/mol
• Exact Mass: 970.60
• IUPAC Name: methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: COC(=O)NC(CC(C)C)C(=O)N1CCC[C@H]1CC1=NC(c2ccc(C3=C4CC5(CCCC5)CC4C(c4ccc5c(c4)NC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=NC5(C)C)C=C3)cc2)[C@@H](C)N1
• InChI: InChI=1S/C57H78N8O6/c1-33(2)28-46(60-54(68)70-8)52(66)64-26-12-14-39(64)30-48-58-35(5)50(61-48)37-18-16-36(17-19-37)40-21-22-41(43-32-57(31-42(40)43)24-10-11-25-57)38-20-23-44-45(29-38)59-51(63-56(44,6)7)47-15-13-27-65(47)53(67)49(34(3)4)62-55(69)71-9/h16-23,29,33-35,39,41,43,46-47,49-50H,10-15,24-28,30-32H2,1-9H3,(H,58,61)(H,59,63)(H,60,68)(H,62,69)/t35-,39+,41?,43?,46?,47+,49+,50?/m1/s1
• InChIKey: CTTFUVBWIUOWDU-CTVGFFDYSA-N
• XLogP: 9.78
• TPSA: 166.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.30
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 145019476) is methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is COC(=O)NC(CC(C)C)C(=O)N1CCC[C@H]1CC1=NC(c2ccc(C3=C4CC5(CCCC5)CC4C(c4ccc5c(c4)NC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=NC5(C)C)C=C3)cc2)[C@@H](C)N1.

What is the InChIKey of methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is CTTFUVBWIUOWDU-CTVGFFDYSA-N. The full InChI is InChI=1S/C57H78N8O6/c1-33(2)28-46(60-54(68)70-8)52(66)64-26-12-14-39(64)30-48-58-35(5)50(61-48)37-18-16-36(17-19-37)40-21-22-41(43-32-57(31-42(40)43)24-10-11-25-57)38-20-23-44-45(29-38)59-51(63-56(44,6)7)47-15-13-27-65(47)53(67)49(34(3)4)62-55(69)71-9/h16-23,29,33-35,39,41,43,46-47,49-50H,10-15,24-28,30-32H2,1-9H3,(H,58,61)(H,59,63)(H,60,68)(H,62,69)/t35-,39+,41?,43?,46?,47+,49+,50?/m1/s1.

What are the key properties of methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 971.30 g/mol, XLogP of 9.78, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[[(5R)-4-[4-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-4,4-dimethyl-1H-quinazolin-7-yl]spiro[1,3,7,7a-tetrahydroindene-2,1'-cyclopentane]-4-yl]phenyl]-5-methyl-4,5-dihydro-1H-imidazol-2-yl]methyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 145019476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).