[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate

C42H58N4O12 — CID 163466567

About [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate

[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 163466567) has the molecular formula C42H58N4O12 and a molecular weight of 810.94 g/mol. Its IUPAC name is [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate
• PubChem CID: 163466567
• Molecular Formula: C42H58N4O12
• Molecular Weight: 810.94 g/mol
• Exact Mass: 810.41
• IUPAC Name: [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate
• SMILES: COC(=O)N[C@@H](C(C)C)C(O)N1CCC[C@@]1(C)C(=O)OCC(=O)C1=CC=C(c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)C(C)C1
• InChI: InChI=1S/C42H58N4O12/c1-24(2)34(43-40(53)55-7)36(49)45-19-9-11-31(45)38(51)57-22-32(47)28-14-12-27(13-15-28)30-17-16-29(21-26(30)5)33(48)23-58-39(52)42(6)18-10-20-46(42)37(50)35(25(3)4)44-41(54)56-8/h12-17,24-26,31,34-35,37,50H,9-11,18-23H2,1-8H3,(H,43,53)(H,44,54)/t26?,31-,34-,35-,37?,42-/m0/s1
• InChIKey: BTCJRQPLMLTRII-UKZAINEFSA-N
• XLogP: 3.80
• TPSA: 207.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.94
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate?

The IUPAC name of [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate (CID 163466567) is [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate?

The canonical SMILES for [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate is COC(=O)N[C@@H](C(C)C)C(O)N1CCC[C@@]1(C)C(=O)OCC(=O)C1=CC=C(c2ccc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cc2)C(C)C1.

What is the InChIKey of [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate?

The InChIKey is BTCJRQPLMLTRII-UKZAINEFSA-N. The full InChI is InChI=1S/C42H58N4O12/c1-24(2)34(43-40(53)55-7)36(49)45-19-9-11-31(45)38(51)57-22-32(47)28-14-12-27(13-15-28)30-17-16-29(21-26(30)5)33(48)23-58-39(52)42(6)18-10-20-46(42)37(50)35(25(3)4)44-41(54)56-8/h12-17,24-26,31,34-35,37,50H,9-11,18-23H2,1-8H3,(H,43,53)(H,44,54)/t26?,31-,34-,35-,37?,42-/m0/s1.

What are the key properties of [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate?

[2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 810.94 g/mol, XLogP of 3.80, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]oxyacetyl]phenyl]-5-methylcyclohexa-1,3-dien-1-yl]-2-oxoethyl] (2S)-1-[(2S)-1-hydroxy-2-(methoxycarbonylamino)-3-methylbutyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 163466567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).