methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C54H65N9O7 — CID 137100978

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 137100978) has the molecular formula C54H65N9O7 and a molecular weight of 952.17 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 137100978
• Molecular Formula: C54H65N9O7
• Molecular Weight: 952.17 g/mol
• Exact Mass: 951.50
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC7CC7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCN(C)CC3)C4)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C54H65N9O7/c1-29(2)45(58-52(67)69-6)50(65)62-20-8-9-42(62)47-55-28-41(57-47)32-12-10-31(11-13-32)35-15-16-36(39-27-54(26-38(35)39)18-21-61(5)22-19-54)33-14-17-40-37(23-33)49(64)60-48(56-40)44-25-34-24-43(34)63(44)51(66)46(30(3)4)59-53(68)70-7/h10-17,23,28-30,34,42-46H,8-9,18-22,24-27H2,1-7H3,(H,55,57)(H,58,67)(H,59,68)(H,56,60,64)/t34?,42-,43?,44-,45-,46-/m0/s1
• InChIKey: AZJYJWZDBJNYEP-CWICDWDASA-N
• XLogP: 7.54
• TPSA: 194.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.17
LogP ≤ 5	7.54
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-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 137100978) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC7CC7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3CC3(CCN(C)CC3)C4)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is AZJYJWZDBJNYEP-CWICDWDASA-N. The full InChI is InChI=1S/C54H65N9O7/c1-29(2)45(58-52(67)69-6)50(65)62-20-8-9-42(62)47-55-28-41(57-47)32-12-10-31(11-13-32)35-15-16-36(39-27-54(26-38(35)39)18-21-61(5)22-19-54)33-14-17-40-37(23-33)49(64)60-48(56-40)44-25-34-24-43(34)63(44)51(66)46(30(3)4)59-53(68)70-7/h10-17,23,28-30,34,42-46H,8-9,18-22,24-27H2,1-7H3,(H,55,57)(H,58,67)(H,59,68)(H,56,60,64)/t34?,42-,43?,44-,45-,46-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 952.17 g/mol, XLogP of 7.54, 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-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-4-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 137100978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).