methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H50N8O4 — CID 130410247

About methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130410247) has the molecular formula C39H50N8O4 and a molecular weight of 694.88 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-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-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130410247
• Molecular Formula: C39H50N8O4
• Molecular Weight: 694.88 g/mol
• Exact Mass: 694.40
• IUPAC Name: methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(C)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C39H50N8O4/c1-6-25(4)40-23-34(48)46-19-7-9-32(46)36-41-21-30(43-36)28-15-11-26(12-16-28)27-13-17-29(18-14-27)31-22-42-37(44-31)33-10-8-20-47(33)38(49)35(24(2)3)45-39(50)51-5/h11-18,21-22,24-25,32-33,35,40H,6-10,19-20,23H2,1-5H3,(H,41,43)(H,42,44)(H,45,50)/t25?,32-,33-,35?/m0/s1
• InChIKey: YMPGZOIMEYALOQ-MFEWPCAUSA-N
• XLogP: 6.23
• TPSA: 148.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.88
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-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-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130410247) is methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-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-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-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-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(C)NCC(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is YMPGZOIMEYALOQ-MFEWPCAUSA-N. The full InChI is InChI=1S/C39H50N8O4/c1-6-25(4)40-23-34(48)46-19-7-9-32(46)36-41-21-30(43-36)28-15-11-26(12-16-28)27-13-17-29(18-14-27)31-22-42-37(44-31)33-10-8-20-47(33)38(49)35(24(2)3)45-39(50)51-5/h11-18,21-22,24-25,32-33,35,40H,6-10,19-20,23H2,1-5H3,(H,41,43)(H,42,44)(H,45,50)/t25?,32-,33-,35?/m0/s1.

What are the key properties of methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-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 694.88 g/mol, XLogP of 6.23, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(butan-2-ylamino)acetyl]pyrrolidin-2-yl]-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 130410247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).