methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

C49H57N5O4 — CID 157208937

About methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 157208937) has the molecular formula C49H57N5O4 and a molecular weight of 780.03 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• PubChem CID: 157208937
• Molecular Formula: C49H57N5O4
• Molecular Weight: 780.03 g/mol
• Exact Mass: 779.44
• IUPAC Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)N(Cc5cccnc5)C(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C49H57N5O4/c1-30(2)41(25-45(55)58-5)48(56)53-21-7-9-44(53)42-23-39(27-51-42)35-14-10-33(11-15-35)34-12-16-36(17-13-34)40-24-43(52-28-40)46-37-18-19-38(22-37)47(46)49(57)54(31(3)4)29-32-8-6-20-50-26-32/h6,8,10-17,20,26-28,30-31,37-38,41,44,46-47H,7,9,18-19,21-25,29H2,1-5H3/t37-,38+,41-,44-,46-,47+/m0/s1
• InChIKey: ARRAINOELYQTGA-WGSBVMAFSA-N
• XLogP: 9.05
• TPSA: 104.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.03
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The IUPAC name of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 157208937) is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

What is the SMILES notation for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The canonical SMILES for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5[C@H]6CC[C@H](C6)[C@H]5C(=O)N(Cc5cccnc5)C(C)C)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The InChIKey is ARRAINOELYQTGA-WGSBVMAFSA-N. The full InChI is InChI=1S/C49H57N5O4/c1-30(2)41(25-45(55)58-5)48(56)53-21-7-9-44(53)42-23-39(27-51-42)35-14-10-33(11-15-35)34-12-16-36(17-13-34)40-24-43(52-28-40)46-37-18-19-38(22-37)47(46)49(57)54(31(3)4)29-32-8-6-20-50-26-32/h6,8,10-17,20,26-28,30-31,37-38,41,44,46-47H,7,9,18-19,21-25,29H2,1-5H3/t37-,38+,41-,44-,46-,47+/m0/s1.

What are the key properties of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 780.03 g/mol, XLogP of 9.05, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[propan-2-yl(pyridin-3-ylmethyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 157208937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).