methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C50H60N8O6 — CID 146944948

About methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 146944948) has the molecular formula C50H60N8O6 and a molecular weight of 869.08 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 146944948
• Molecular Formula: C50H60N8O6
• Molecular Weight: 869.08 g/mol
• Exact Mass: 868.46
• IUPAC Name: methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-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(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3CCC4N3C)nc2)C1)C(C)C
• InChI: InChI=1S/C50H60N8O6/c1-27(2)34(24-43(59)63-6)48(60)57-20-8-10-39(57)38-23-31(26-52-38)30-13-16-35(51-25-30)33-15-14-32(44-40-18-19-41(45(33)44)56(40)5)29-12-17-36-37(22-29)54-47(53-36)42-11-9-21-58(42)49(61)46(28(3)4)55-50(62)64-7/h12-17,22,25-28,34,39-42,46H,8-11,18-21,23-24H2,1-7H3,(H,53,54)(H,55,62)/t34-,39-,40?,41?,42-,46-/m0/s1
• InChIKey: AHPPIOZSSOJDIQ-FOHQEJIBSA-N
• XLogP: 8.17
• TPSA: 162.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.08
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 146944948) is methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-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(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c4c3C3CCC4N3C)nc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is AHPPIOZSSOJDIQ-FOHQEJIBSA-N. The full InChI is InChI=1S/C50H60N8O6/c1-27(2)34(24-43(59)63-6)48(60)57-20-8-10-39(57)38-23-31(26-52-38)30-13-16-35(51-25-30)33-15-14-32(44-40-18-19-41(45(33)44)56(40)5)29-12-17-36-37(22-29)54-47(53-36)42-11-9-21-58(42)49(61)46(28(3)4)55-50(62)64-7/h12-17,22,25-28,34,39-42,46H,8-11,18-21,23-24H2,1-7H3,(H,53,54)(H,55,62)/t34-,39-,40?,41?,42-,46-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 869.08 g/mol, XLogP of 8.17, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[4-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-3-yl]-3-pyridinyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 146944948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).