methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H61N7O5 — CID 71523188

About methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71523188) has the molecular formula C51H61N7O5 and a molecular weight of 852.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71523188
• Molecular Formula: C51H61N7O5
• Molecular Weight: 852.09 g/mol
• Exact Mass: 851.47
• IUPAC Name: methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]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(-c4nc5[nH]c4COCCCCCC[C@@H](Cc4ccccc4)C(=O)N4CC6(CC6)C[C@@H]54)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C51H61N7O5/c1-33(2)44(56-50(61)62-3)49(60)57-26-11-15-42(57)46-52-30-40(53-46)37-20-16-35(17-21-37)36-18-22-38(23-19-36)45-41-31-63-27-10-5-4-9-14-39(28-34-12-7-6-8-13-34)48(59)58-32-51(24-25-51)29-43(58)47(54-41)55-45/h6-8,12-13,16-23,30,33,39,42-44H,4-5,9-11,14-15,24-29,31-32H2,1-3H3,(H,52,53)(H,54,55)(H,56,61)/t39-,42+,43-,44-/m0/s1
• InChIKey: ZBLAMEBWVZTYQD-MGNKLGITSA-N
• XLogP: 9.57
• TPSA: 145.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.09
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71523188) is methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]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-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]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(-c4nc5[nH]c4COCCCCCC[C@@H](Cc4ccccc4)C(=O)N4CC6(CC6)C[C@@H]54)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZBLAMEBWVZTYQD-MGNKLGITSA-N. The full InChI is InChI=1S/C51H61N7O5/c1-33(2)44(56-50(61)62-3)49(60)57-26-11-15-42(57)46-52-30-40(53-46)37-20-16-35(17-21-37)36-18-22-38(23-19-36)45-41-31-63-27-10-5-4-9-14-39(28-34-12-7-6-8-13-34)48(59)58-32-51(24-25-51)29-43(58)47(54-41)55-45/h6-8,12-13,16-23,30,33,39,42-44H,4-5,9-11,14-15,24-29,31-32H2,1-3H3,(H,52,53)(H,54,55)(H,56,61)/t39-,42+,43-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 852.09 g/mol, XLogP of 9.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[(2S,8S)-8-benzyl-7-oxospiro[15-oxa-6,19,20-triazatricyclo[15.2.1.02,6]icosa-1(19),17-diene-4,1'-cyclopropane]-18-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71523188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).