methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C47H47N9O5 — CID 90823382

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5noc6ccccc56)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H47N9O5/c1-54(2)42(41-34-13-7-8-16-39(34)61-53-41)46(58)56-26-10-15-38(56)44-49-28-36(51-44)32-23-19-30(20-24-32)29-17-21-31(22-18-29)35-27-48-43(50-35)37-14-9-25-55(37)45(57)40(52-47(59)60-3)33-11-5-4-6-12-33/h4-8,11-13,16-24,27-28,37-38,40,42H,9-10,14-15,25-26H2,1-3H3,(H,48,50)(H,49,51)(H,52,59)/t37-,38-,40+,42?/m0/s1
InChIKeyAJYKNLUFSQNFGP-KOUQDHJESA-N
MW817.95 g/mol
LogP8.00
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 90823382) has the molecular formula C47H47N9O5 and a molecular weight of 817.95 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID90823382
Molecular FormulaC47H47N9O5
Molecular Weight817.95 g/mol
Exact Mass817.37
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5noc6ccccc56)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C47H47N9O5/c1-54(2)42(41-34-13-7-8-16-39(34)61-53-41)46(58)56-26-10-15-38(56)44-49-28-36(51-44)32-23-19-30(20-24-32)29-17-21-31(22-18-29)35-27-48-43(50-35)37-14-9-25-55(37)45(57)40(52-47(59)60-3)33-11-5-4-6-12-33/h4-8,11-13,16-24,27-28,37-38,40,42H,9-10,14-15,25-26H2,1-3H3,(H,48,50)(H,49,51)(H,52,59)/t37-,38-,40+,42?/m0/s1
InChIKeyAJYKNLUFSQNFGP-KOUQDHJESA-N
XLogP8.00
TPSA165.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.95
LogP ≤ 58.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 90823382) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(c5noc6ccccc56)N(C)C)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is AJYKNLUFSQNFGP-KOUQDHJESA-N. The full InChI is InChI=1S/C47H47N9O5/c1-54(2)42(41-34-13-7-8-16-39(34)61-53-41)46(58)56-26-10-15-38(56)44-49-28-36(51-44)32-23-19-30(20-24-32)29-17-21-31(22-18-29)35-27-48-43(50-35)37-14-9-25-55(37)45(57)40(52-47(59)60-3)33-11-5-4-6-12-33/h4-8,11-13,16-24,27-28,37-38,40,42H,9-10,14-15,25-26H2,1-3H3,(H,48,50)(H,49,51)(H,52,59)/t37-,38-,40+,42?/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 817.95 g/mol, XLogP of 8.00, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(1,2-benzoxazol-3-yl)-2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 90823382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).