methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H64N8O6 — CID 144689904

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 144689904) has the molecular formula C52H64N8O6 and a molecular weight of 897.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 144689904
• Molecular Formula: C52H64N8O6
• Molecular Weight: 897.13 g/mol
• Exact Mass: 896.49
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CC5(C)CC4C35)c3c2C2CCC3C2)[nH]1)C(C)C
• InChI: InChI=1S/C52H64N8O6/c1-25(2)44(57-50(63)65-6)48(61)59-18-8-10-37(59)46-53-23-35(55-46)31-16-14-29(39-27-12-13-28(20-27)40(31)39)30-15-17-32(42-34-22-52(5)21-33(41(30)42)43(34)52)36-24-54-47(56-36)38-11-9-19-60(38)49(62)45(26(3)4)58-51(64)66-7/h14-17,23-28,33-34,37-38,43-45H,8-13,18-22H2,1-7H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t27?,28?,33?,34?,37-,38-,43?,44-,45-,52?/m0/s1
• InChIKey: LCTBCXYTATYZER-MEFXAWAXSA-N
• XLogP: 9.20
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.13
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 144689904) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-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(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)c4c3C3CC5(C)CC4C35)c3c2C2CCC3C2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is LCTBCXYTATYZER-MEFXAWAXSA-N. The full InChI is InChI=1S/C52H64N8O6/c1-25(2)44(57-50(63)65-6)48(61)59-18-8-10-37(59)46-53-23-35(55-46)31-16-14-29(39-27-12-13-28(20-27)40(31)39)30-15-17-32(42-34-22-52(5)21-33(41(30)42)43(34)52)36-24-54-47(56-36)38-11-9-19-60(38)49(62)45(26(3)4)58-51(64)66-7/h14-17,23-28,33-34,37-38,43-45H,8-13,18-22H2,1-7H3,(H,53,55)(H,54,56)(H,57,63)(H,58,64)/t27?,28?,33?,34?,37-,38-,43?,44-,45-,52?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 897.13 g/mol, XLogP of 9.20, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-10-methyl-3-tetracyclo[6.3.1.02,7.010,12]dodeca-2,4,6-trienyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 144689904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).