methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C46H52N8O4 — CID 130400933

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130400933) has the molecular formula C46H52N8O4 and a molecular weight of 780.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130400933
• Molecular Formula: C46H52N8O4
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.41
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)[C@@H]5C(=O)NCc5cccnc5C5CC5)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C46H52N8O4/c1-26(2)40(53-46(57)58-3)45(56)54-21-5-7-37(54)42-48-24-35(51-42)29-12-8-27(9-13-29)28-10-14-30(15-11-28)36-25-49-43(52-36)38-32-18-19-33(22-32)39(38)44(55)50-23-34-6-4-20-47-41(34)31-16-17-31/h4,6,8-15,20,24-26,31-33,37-40H,5,7,16-19,21-23H2,1-3H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57)/t32?,33?,37-,38?,39-,40-/m0/s1
• InChIKey: QWGCPRROOLBPPU-MKVBPFDLSA-N
• XLogP: 7.90
• TPSA: 157.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130400933) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5C6CCC(C6)[C@@H]5C(=O)NCc5cccnc5C5CC5)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QWGCPRROOLBPPU-MKVBPFDLSA-N. The full InChI is InChI=1S/C46H52N8O4/c1-26(2)40(53-46(57)58-3)45(56)54-21-5-7-37(54)42-48-24-35(51-42)29-12-8-27(9-13-29)28-10-14-30(15-11-28)36-25-49-43(52-36)38-32-18-19-33(22-32)39(38)44(55)50-23-34-6-4-20-47-41(34)31-16-17-31/h4,6,8-15,20,24-26,31-33,37-40H,5,7,16-19,21-23H2,1-3H3,(H,48,51)(H,49,52)(H,50,55)(H,53,57)/t32?,33?,37-,38?,39-,40-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 780.97 g/mol, XLogP of 7.90, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(3S)-3-[(2-cyclopropyl-3-pyridinyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130400933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).