methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H58N8O5 — CID 54761120

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54761120) has the molecular formula C49H58N8O5 and a molecular weight of 839.05 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-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-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 54761120
• Molecular Formula: C49H58N8O5
• Molecular Weight: 839.05 g/mol
• Exact Mass: 838.45
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCN(C1CC1)[C@H](C(=O)N1C[C@]2(CCCO2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
• InChI: InChI=1S/C49H58N8O5/c1-5-55(37-22-23-37)43(36-11-7-6-8-12-36)47(59)57-30-49(24-10-26-62-49)27-41(57)45-51-29-39(53-45)35-20-16-33(17-21-35)32-14-18-34(19-15-32)38-28-50-44(52-38)40-13-9-25-56(40)46(58)42(31(2)3)54-48(60)61-4/h6-8,11-12,14-21,28-29,31,37,40-43H,5,9-10,13,22-27,30H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)/t40-,41-,42-,43-,49-/m0/s1
• InChIKey: DGXHMTCJAVYWKI-GTJLIQCISA-N
• XLogP: 8.23
• TPSA: 148.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.05
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-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-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54761120) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-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-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-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-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCN(C1CC1)[C@H](C(=O)N1C[C@]2(CCCO2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DGXHMTCJAVYWKI-GTJLIQCISA-N. The full InChI is InChI=1S/C49H58N8O5/c1-5-55(37-22-23-37)43(36-11-7-6-8-12-36)47(59)57-30-49(24-10-26-62-49)27-41(57)45-51-29-39(53-45)35-20-16-33(17-21-35)32-14-18-34(19-15-32)38-28-50-44(52-38)40-13-9-25-56(40)46(58)42(31(2)3)54-48(60)61-4/h6-8,11-12,14-21,28-29,31,37,40-43H,5,9-10,13,22-27,30H2,1-4H3,(H,50,52)(H,51,53)(H,54,60)/t40-,41-,42-,43-,49-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 839.05 g/mol, XLogP of 8.23, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(5S,8S)-7-[(2S)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]-1-oxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54761120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).