methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C49H57N7O6S — CID 159301380

About methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 159301380) has the molecular formula C49H57N7O6S and a molecular weight of 872.11 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 159301380
• Molecular Formula: C49H57N7O6S
• Molecular Weight: 872.11 g/mol
• Exact Mass: 871.41
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6C[C@H](SC)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)[nH]2)N(C(=O)[C@H](NC(=O)C2CC2)c2ccccc2)C1
• InChI: InChI=1S/C49H57N7O6S/c1-29(2)43(54-49(60)62-4)47(58)56-27-38(63-5)23-41(56)39-22-37(24-50-39)33-13-11-31(12-14-33)32-15-17-34(18-16-32)40-25-51-45(52-40)42-21-30(28-61-3)26-55(42)48(59)44(35-9-7-6-8-10-35)53-46(57)36-19-20-36/h6-18,24-25,29-30,36,38,41-44H,19-23,26-28H2,1-5H3,(H,51,52)(H,53,57)(H,54,60)/t30-,38-,41-,42-,43-,44+/m0/s1
• InChIKey: SUEWKVJWHMSPHI-OOEIORHQSA-N
• XLogP: 7.45
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.11
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 159301380) is methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(C5=CN=C([C@@H]6C[C@H](SC)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)C5)cc4)cc3)[nH]2)N(C(=O)[C@H](NC(=O)C2CC2)c2ccccc2)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is SUEWKVJWHMSPHI-OOEIORHQSA-N. The full InChI is InChI=1S/C49H57N7O6S/c1-29(2)43(54-49(60)62-4)47(58)56-27-38(63-5)23-41(56)39-22-37(24-50-39)33-13-11-31(12-14-33)32-15-17-34(18-16-32)40-25-51-45(52-40)42-21-30(28-61-3)26-55(42)48(59)44(35-9-7-6-8-10-35)53-46(57)36-19-20-36/h6-18,24-25,29-30,36,38,41-44H,19-23,26-28H2,1-5H3,(H,51,52)(H,53,57)(H,54,60)/t30-,38-,41-,42-,43-,44+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 872.11 g/mol, XLogP of 7.45, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-4-methylsulfanylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 159301380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).