[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C47H61N7O9 — CID 67239297

About [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67239297) has the molecular formula C47H61N7O9 and a molecular weight of 868.05 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67239297
• Molecular Formula: C47H61N7O9
• Molecular Weight: 868.05 g/mol
• Exact Mass: 867.45
• IUPAC Name: [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COc1ccc(N2[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)CC[C@@H]2c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@H](C(C)C)N(C)C(=O)O)cc2)cc1
• InChI: InChI=1S/C47H61N7O9/c1-28(2)38(50(5)44(59)60)40(55)52-26-8-24-46(52,42(48)57)32-14-10-30(11-15-32)36-22-23-37(54(36)34-18-20-35(63-7)21-19-34)31-12-16-33(17-13-31)47(43(49)58)25-9-27-53(47)41(56)39(29(3)4)51(6)45(61)62/h10-21,28-29,36-39H,8-9,22-27H2,1-7H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t36-,37-,38+,39+,46+,47+/m1/s1
• InChIKey: VWWUPBSSSAMRKF-HWXACCLXSA-N
• XLogP: 5.65
• TPSA: 220.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.05
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67239297) is [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COc1ccc(N2[C@@H](c3ccc([C@]4(C(N)=O)CCCN4C(=O)[C@H](C(C)C)N(C)C(=O)O)cc3)CC[C@@H]2c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@H](C(C)C)N(C)C(=O)O)cc2)cc1.

What is the InChIKey of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is VWWUPBSSSAMRKF-HWXACCLXSA-N. The full InChI is InChI=1S/C47H61N7O9/c1-28(2)38(50(5)44(59)60)40(55)52-26-8-24-46(52,42(48)57)32-14-10-30(11-15-32)36-22-23-37(54(36)34-18-20-35(63-7)21-19-34)31-12-16-33(17-13-31)47(43(49)58)25-9-27-53(47)41(56)39(29(3)4)51(6)45(61)62/h10-21,28-29,36-39H,8-9,22-27H2,1-7H3,(H2,48,57)(H2,49,58)(H,59,60)(H,61,62)/t36-,37-,38+,39+,46+,47+/m1/s1.

What are the key properties of [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 868.05 g/mol, XLogP of 5.65, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-carbamoyl-2-[4-[(2R,5R)-5-[4-[(2S)-2-carbamoyl-1-[(2S)-2-[carboxy(methyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]phenyl]-1-(4-methoxyphenyl)pyrrolidin-2-yl]phenyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67239297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).