methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C43H53N5O6 — CID 157346597

About methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 157346597) has the molecular formula C43H53N5O6 and a molecular weight of 735.93 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 157346597
• Molecular Formula: C43H53N5O6
• Molecular Weight: 735.93 g/mol
• Exact Mass: 735.40
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-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)cc2)C1)C(C)C
• InChI: InChI=1S/C43H53N5O6/c1-26(2)34(23-39(49)53-5)41(50)47-19-7-9-37(47)35-21-32(24-44-35)30-15-11-28(12-16-30)29-13-17-31(18-14-29)33-22-36(45-25-33)38-10-8-20-48(38)42(51)40(27(3)4)46-43(52)54-6/h11-18,24-27,34,37-38,40H,7-10,19-23H2,1-6H3,(H,46,52)/t34-,37-,38-,40-/m0/s1
• InChIKey: YJUDABMODUGXKC-UQTDHIDDSA-N
• XLogP: 6.92
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.93
LogP ≤ 5	6.92
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-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 157346597) is methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-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)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is YJUDABMODUGXKC-UQTDHIDDSA-N. The full InChI is InChI=1S/C43H53N5O6/c1-26(2)34(23-39(49)53-5)41(50)47-19-7-9-37(47)35-21-32(24-44-35)30-15-11-28(12-16-30)29-13-17-31(18-14-29)33-22-36(45-25-33)38-10-8-20-48(38)42(51)40(27(3)4)46-43(52)54-6/h11-18,24-27,34,37-38,40H,7-10,19-23H2,1-6H3,(H,46,52)/t34-,37-,38-,40-/m0/s1.

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

methyl (3S)-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 735.93 g/mol, XLogP of 6.92, 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-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 157346597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).