methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C54H62N6O9 — CID 162119510

About methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 162119510) has the molecular formula C54H62N6O9 and a molecular weight of 939.12 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 162119510
• Molecular Formula: C54H62N6O9
• Molecular Weight: 939.12 g/mol
• Exact Mass: 938.46
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC7CC7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3OC3(CCCCC3)O4)cc2)C1)C(C)C
• InChI: InChI=1S/C54H62N6O9/c1-29(2)38(27-45(61)66-5)51(63)59-22-10-11-42(59)41-24-35(28-55-41)31-12-14-32(15-13-31)36-17-18-37(48-47(36)68-54(69-48)20-8-7-9-21-54)33-16-19-40-39(23-33)50(62)58-49(56-40)44-26-34-25-43(34)60(44)52(64)46(30(3)4)57-53(65)67-6/h12-19,23,28-30,34,38,42-44,46H,7-11,20-22,24-27H2,1-6H3,(H,57,65)(H,56,58,62)/t34?,38-,42-,43?,44-,46-/m0/s1
• InChIKey: QGJYAUITVZUIRL-VPOCXKIBSA-N
• XLogP: 8.74
• TPSA: 181.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.12
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 162119510) is methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4ccc5nc([C@@H]6CC7CC7N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c(=O)c5c4)c4c3OC3(CCCCC3)O4)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is QGJYAUITVZUIRL-VPOCXKIBSA-N. The full InChI is InChI=1S/C54H62N6O9/c1-29(2)38(27-45(61)66-5)51(63)59-22-10-11-42(59)41-24-35(28-55-41)31-12-14-32(15-13-31)36-17-18-37(48-47(36)68-54(69-48)20-8-7-9-21-54)33-16-19-40-39(23-33)50(62)58-49(56-40)44-26-34-25-43(34)60(44)52(64)46(30(3)4)57-53(65)67-6/h12-19,23,28-30,34,38,42-44,46H,7-11,20-22,24-27H2,1-6H3,(H,57,65)(H,56,58,62)/t34?,38-,42-,43?,44-,46-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 939.12 g/mol, XLogP of 8.74, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[4-[7-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4-oxo-3H-quinazolin-6-yl]spiro[1,3-benzodioxole-2,1'-cyclohexane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 162119510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).