methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C49H60N8O6 — CID 134270731

About methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 134270731) has the molecular formula C49H60N8O6 and a molecular weight of 857.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 134270731
• Molecular Formula: C49H60N8O6
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.46
• IUPAC Name: methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC[C@@H](C)CN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)C5[C@@H](C)[C@H]5C)[nH]4)cc3)cc2)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C49H60N8O6/c1-29(2)43(55-49(61)63-7)47(59)56(25-30(3)28-62-6)26-41-50-23-39(52-41)35-17-13-33(14-18-35)34-15-19-36(20-16-34)40-24-51-42(53-40)27-57(45-31(4)32(45)5)48(60)44(37-11-9-8-10-12-37)54-46(58)38-21-22-38/h8-20,23-24,29-32,38,43-45H,21-22,25-28H2,1-7H3,(H,50,52)(H,51,53)(H,54,58)(H,55,61)/t30-,31-,32+,43-,44+,45?/m0/s1
• InChIKey: MCIUYAIBJPIKTD-DJMKYARVSA-N
• XLogP: 7.38
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 134270731) is methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is COC[C@@H](C)CN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(CN(C(=O)[C@H](NC(=O)C5CC5)c5ccccc5)C5[C@@H](C)[C@H]5C)[nH]4)cc3)cc2)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is MCIUYAIBJPIKTD-DJMKYARVSA-N. The full InChI is InChI=1S/C49H60N8O6/c1-29(2)43(55-49(61)63-7)47(59)56(25-30(3)28-62-6)26-41-50-23-39(52-41)35-17-13-33(14-18-35)34-15-19-36(20-16-34)40-24-51-42(53-40)27-57(45-31(4)32(45)5)48(60)44(37-11-9-8-10-12-37)54-46(58)38-21-22-38/h8-20,23-24,29-32,38,43-45H,21-22,25-28H2,1-7H3,(H,50,52)(H,51,53)(H,54,58)(H,55,61)/t30-,31-,32+,43-,44+,45?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 857.07 g/mol, XLogP of 7.38, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[4-[4-[2-[[[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-[(2S,3R)-2,3-dimethylcyclopropyl]amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-[(2S)-3-methoxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 134270731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).