methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C51H61N7O8 — CID 59540355

About methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 59540355) has the molecular formula C51H61N7O8 and a molecular weight of 900.09 g/mol. Its IUPAC name is methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 59540355
• Molecular Formula: C51H61N7O8
• Molecular Weight: 900.09 g/mol
• Exact Mass: 899.46
• IUPAC Name: methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)[C@H]3CCCO3)c3ccccc3)cc2)c2ccccc2)cc1)C(C)(C)C
• InChI: InChI=1S/C51H61N7O8/c1-51(2,3)44(55-50(64)65-4)49(63)58-30-12-19-41(58)46(60)53-38-27-23-35(24-28-38)33-56(39-16-9-6-10-17-39)32-34-21-25-37(26-22-34)52-45(59)40-18-11-29-57(40)48(62)43(36-14-7-5-8-15-36)54-47(61)42-20-13-31-66-42/h5-10,14-17,21-28,40-44H,11-13,18-20,29-33H2,1-4H3,(H,52,59)(H,53,60)(H,54,61)(H,55,64)/t40-,41-,42+,43+,44+/m0/s1
• InChIKey: MUIFJWXMFLSPKB-GKPJVNLYSA-N
• XLogP: 6.56
• TPSA: 178.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.09
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 59540355) is methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)[C@H]3CCCO3)c3ccccc3)cc2)c2ccccc2)cc1)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

The InChIKey is MUIFJWXMFLSPKB-GKPJVNLYSA-N. The full InChI is InChI=1S/C51H61N7O8/c1-51(2,3)44(55-50(64)65-4)49(63)58-30-12-19-41(58)46(60)53-38-27-23-35(24-28-38)33-56(39-16-9-6-10-17-39)32-34-21-25-37(26-22-34)52-45(59)40-18-11-29-57(40)48(62)43(36-14-7-5-8-15-36)54-47(61)42-20-13-31-66-42/h5-10,14-17,21-28,40-44H,11-13,18-20,29-33H2,1-4H3,(H,52,59)(H,53,60)(H,54,61)(H,55,64)/t40-,41-,42+,43+,44+/m0/s1.

What are the key properties of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate?

methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 900.09 g/mol, XLogP of 6.56, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 59540355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).