methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C39H50N8O6 — CID 130415076

About methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 130415076) has the molecular formula C39H50N8O6 and a molecular weight of 726.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 130415076
• Molecular Formula: C39H50N8O6
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.39
• IUPAC Name: methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(C5(NC(=O)[C@@H](NC(=O)OC)C(C)C)CC5)[nH]4)cc3)cc2)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C39H50N8O6/c1-8-19-47(35(49)33(24(4)5)45-38(51)53-7)22-31-40-20-29(42-31)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-21-41-36(43-30)39(17-18-39)46-34(48)32(23(2)3)44-37(50)52-6/h9-16,20-21,23-24,32-33H,8,17-19,22H2,1-7H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)(H,46,48)/t32-,33-/m0/s1
• InChIKey: HVIIYXPLLQVIFM-LQJZCPKCSA-N
• XLogP: 5.74
• TPSA: 183.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 130415076) is methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCN(Cc1ncc(-c2ccc(-c3ccc(-c4cnc(C5(NC(=O)[C@@H](NC(=O)OC)C(C)C)CC5)[nH]4)cc3)cc2)[nH]1)C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is HVIIYXPLLQVIFM-LQJZCPKCSA-N. The full InChI is InChI=1S/C39H50N8O6/c1-8-19-47(35(49)33(24(4)5)45-38(51)53-7)22-31-40-20-29(42-31)27-13-9-25(10-14-27)26-11-15-28(16-12-26)30-21-41-36(43-30)39(17-18-39)46-34(48)32(23(2)3)44-37(50)52-6/h9-16,20-21,23-24,32-33H,8,17-19,22H2,1-7H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)(H,46,48)/t32-,33-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 726.88 g/mol, XLogP of 5.74, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[5-[4-[4-[2-[1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]cyclopropyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl-propylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 130415076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).