methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C53H62N4O6 — CID 149018410

About methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 149018410) has the molecular formula C53H62N4O6 and a molecular weight of 851.10 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 149018410
• Molecular Formula: C53H62N4O6
• Molecular Weight: 851.10 g/mol
• Exact Mass: 850.47
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)C4)c4c3C3CCC4C3)c3ccccc23)C1)C(C)C
• InChI: InChI=1S/C53H62N4O6/c1-30(2)42(26-48(58)62-5)52(60)56-21-9-13-46(56)44-24-34(28-54-44)36-17-19-40(39-12-8-7-11-38(36)39)41-20-18-37(50-32-15-16-33(23-32)51(41)50)35-25-45(55-29-35)47-14-10-22-57(47)53(61)43(31(3)4)27-49(59)63-6/h7-8,11-12,17-20,28-33,42-43,46-47H,9-10,13-16,21-27H2,1-6H3/t32?,33?,42-,43-,46?,47-/m0/s1
• InChIKey: QCZMAAYHDCPYOB-HPEBSTMJSA-N
• XLogP: 9.90
• TPSA: 117.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.10
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 149018410) is methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCCC1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](CC(=O)OC)C(C)C)C4)c4c3C3CCC4C3)c3ccccc23)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is QCZMAAYHDCPYOB-HPEBSTMJSA-N. The full InChI is InChI=1S/C53H62N4O6/c1-30(2)42(26-48(58)62-5)52(60)56-21-9-13-46(56)44-24-34(28-54-44)36-17-19-40(39-12-8-7-11-38(36)39)41-20-18-37(50-32-15-16-33(23-32)51(41)50)35-25-45(55-29-35)47-14-10-22-57(47)53(61)43(31(3)4)27-49(59)63-6/h7-8,11-12,17-20,28-33,42-43,46-47H,9-10,13-16,21-27H2,1-6H3/t32?,33?,42-,43-,46?,47-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 851.10 g/mol, XLogP of 9.90, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[6-[4-[2-[1-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]naphthalen-1-yl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 149018410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).