methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C50H63N5O6 — CID 157195063

About methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 157195063) has the molecular formula C50H63N5O6 and a molecular weight of 830.08 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 157195063
• Molecular Formula: C50H63N5O6
• Molecular Weight: 830.08 g/mol
• Exact Mass: 829.48
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)c3c2C(C)C2CCCC32)C1)C(C)C
• InChI: InChI=1S/C50H63N5O6/c1-28(2)39(25-44(56)60-6)48(57)54-21-9-13-42(54)41-24-34(27-52-41)37-20-19-36(46-38-12-8-11-35(38)30(5)45(37)46)32-17-15-31(16-18-32)33-23-40(51-26-33)43-14-10-22-55(43)49(58)47(29(3)4)53-50(59)61-7/h15-20,26-30,35,38-39,42-43,47H,8-14,21-25H2,1-7H3,(H,53,59)/t30?,35?,38?,39-,42-,43-,47-/m0/s1
• InChIKey: AQDLLZZJBKXWMB-VHRCVPAQSA-N
• XLogP: 8.92
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.08
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 157195063) is methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)c3c2C(C)C2CCCC32)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is AQDLLZZJBKXWMB-VHRCVPAQSA-N. The full InChI is InChI=1S/C50H63N5O6/c1-28(2)39(25-44(56)60-6)48(57)54-21-9-13-42(54)41-24-34(27-52-41)37-20-19-36(46-38-12-8-11-35(38)30(5)45(37)46)32-17-15-31(16-18-32)33-23-40(51-26-33)43-14-10-22-55(43)49(58)47(29(3)4)53-50(59)61-7/h15-20,26-30,35,38-39,42-43,47H,8-14,21-25H2,1-7H3,(H,53,59)/t30?,35?,38?,39-,42-,43-,47-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 830.08 g/mol, XLogP of 8.92, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-4-methyl-1,2,3,3a,4,8b-hexahydrocyclopenta[a]inden-5-yl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 157195063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).