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

C49H57N7O6 — CID 158439713

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158439713) has the molecular formula C49H57N7O6 and a molecular weight of 840.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 158439713
• Molecular Formula: C49H57N7O6
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.44
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-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](C)CN6C(=O)[C@H](NC(=O)C6CC6)c6ccccc6)C5)cc4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C49H57N7O6/c1-29(2)43(54-49(60)62-5)47(58)56-27-31(28-61-4)22-42(56)45-51-25-40(52-45)35-17-15-33(16-18-35)32-11-13-34(14-12-32)38-23-39(50-24-38)41-21-30(3)26-55(41)48(59)44(36-9-7-6-8-10-36)53-46(57)37-19-20-37/h6-18,24-25,29-31,37,41-44H,19-23,26-28H2,1-5H3,(H,51,52)(H,53,57)(H,54,60)/t30-,31-,41-,42-,43-,44+/m0/s1
• InChIKey: ULJUKWXCQPAXNG-QBPZAYCKSA-N
• XLogP: 7.35
• TPSA: 158.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158439713) is methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-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](C)CN6C(=O)[C@H](NC(=O)C6CC6)c6ccccc6)C5)cc4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

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

The InChIKey is ULJUKWXCQPAXNG-QBPZAYCKSA-N. The full InChI is InChI=1S/C49H57N7O6/c1-29(2)43(54-49(60)62-5)47(58)56-27-31(28-61-4)22-42(56)45-51-25-40(52-45)35-17-15-33(16-18-35)32-11-13-34(14-12-32)38-23-39(50-24-38)41-21-30(3)26-55(41)48(59)44(36-9-7-6-8-10-36)53-46(57)37-19-20-37/h6-18,24-25,29-31,37,41-44H,19-23,26-28H2,1-5H3,(H,51,52)(H,53,57)(H,54,60)/t30-,31-,41-,42-,43-,44+/m0/s1.

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

methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 840.04 g/mol, XLogP of 7.35, 14 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,4S)-2-[5-[4-[4-[2-[(2S,4S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-4-methylpyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158439713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).