methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H57N7O7 — CID 159503246

About methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159503246) has the molecular formula C48H57N7O7 and a molecular weight of 844.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159503246
• Molecular Formula: C48H57N7O7
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.43
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)NC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=NC54COC4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C48H57N7O7/c1-28(2)41(51-46(58)60-5)44(56)54-21-7-9-39(54)38-24-35(25-49-38)33-17-13-31(14-18-33)30-11-15-32(16-12-30)34-19-20-36-37(23-34)50-43(53-48(36)26-62-27-48)40-10-8-22-55(40)45(57)42(29(3)4)52-47(59)61-6/h11-20,23,25,28-29,39-42H,7-10,21-22,24,26-27H2,1-6H3,(H,50,53)(H,51,58)(H,52,59)/t39-,40-,41-,42-/m0/s1
• InChIKey: PPLUHGSUBZCBIF-IWWWZYECSA-N
• XLogP: 7.00
• TPSA: 163.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159503246) is methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5c(c4)NC([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)=NC54COC4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is PPLUHGSUBZCBIF-IWWWZYECSA-N. The full InChI is InChI=1S/C48H57N7O7/c1-28(2)41(51-46(58)60-5)44(56)54-21-7-9-39(54)38-24-35(25-49-38)33-17-13-31(14-18-33)30-11-15-32(16-12-30)34-19-20-36-37(23-34)50-43(53-48(36)26-62-27-48)40-10-8-22-55(40)45(57)42(29(3)4)52-47(59)61-6/h11-20,23,25,28-29,39-42H,7-10,21-22,24,26-27H2,1-6H3,(H,50,53)(H,51,58)(H,52,59)/t39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 844.03 g/mol, XLogP of 7.00, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[7-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]spiro[1H-quinazoline-4,3'-oxetane]-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159503246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).