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

C45H51N5O4S — CID 157127192

About methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]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-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 157127192) has the molecular formula C45H51N5O4S and a molecular weight of 758.00 g/mol. Its IUPAC name is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]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-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• PubChem CID: 157127192
• Molecular Formula: C45H51N5O4S
• Molecular Weight: 758.00 g/mol
• Exact Mass: 757.37
• IUPAC Name: methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]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[C@H](C)c5nccs5)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C45H51N5O4S/c1-26(2)36(23-40(51)54-4)45(53)50-18-5-6-39(50)37-21-34(24-47-37)30-11-7-28(8-12-30)29-9-13-31(14-10-29)35-22-38(48-25-35)41-32-15-16-33(20-32)42(41)43(52)49-27(3)44-46-17-19-55-44/h7-14,17,19,24-27,32-33,36,39,41-42H,5-6,15-16,18,20-23H2,1-4H3,(H,49,52)/t27-,32+,33-,36+,39+,41+,42-/m1/s1
• InChIKey: XLVJEDKQURLJHQ-DVZGLMBQSA-N
• XLogP: 8.55
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.00
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]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-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 157127192) is methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]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-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]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-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]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[C@H](C)c5nccs5)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-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The InChIKey is XLVJEDKQURLJHQ-DVZGLMBQSA-N. The full InChI is InChI=1S/C45H51N5O4S/c1-26(2)36(23-40(51)54-4)45(53)50-18-5-6-39(50)37-21-34(24-47-37)30-11-7-28(8-12-30)29-9-13-31(14-10-29)35-22-38(48-25-35)41-32-15-16-33(20-32)42(41)43(52)49-27(3)44-46-17-19-55-44/h7-14,17,19,24-27,32-33,36,39,41-42H,5-6,15-16,18,20-23H2,1-4H3,(H,49,52)/t27-,32+,33-,36+,39+,41+,42-/m1/s1.

What are the key properties of methyl (3S)-4-methyl-3-[(2S)-2-[4-[4-[4-[2-[(1S,2R,3R,4R)-3-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]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-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]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 758.00 g/mol, XLogP of 8.55, 12 rotatable bonds, 1 hydrogen bond donors, and 8 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-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]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 157127192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).