methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H51F2N9O6 — CID 58449829

About methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58449829) has the molecular formula C37H51F2N9O6 and a molecular weight of 755.87 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]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-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58449829
• Molecular Formula: C37H51F2N9O6
• Molecular Weight: 755.87 g/mol
• Exact Mass: 755.39
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(C2CCN(c3c(F)cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3F)CC2)[nH]1)C(C)C
• InChI: InChI=1S/C37H51F2N9O6/c1-19(2)29(45-36(51)53-6)34(49)42-21(5)32-40-17-26(43-32)22-10-13-47(14-11-22)31-24(38)15-23(16-25(31)39)27-18-41-33(44-27)28-9-8-12-48(28)35(50)30(20(3)4)46-37(52)54-7/h15-22,28-30H,8-14H2,1-7H3,(H,40,43)(H,41,44)(H,42,49)(H,45,51)(H,46,52)/t21-,28-,29-,30-/m0/s1
• InChIKey: HQNSYOHJKOFGOV-VYNBWZAHSA-N
• XLogP: 5.06
• TPSA: 186.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.87
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]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-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58449829) is methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]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-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]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-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N[C@@H](C)c1ncc(C2CCN(c3c(F)cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3F)CC2)[nH]1)C(C)C.

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

The InChIKey is HQNSYOHJKOFGOV-VYNBWZAHSA-N. The full InChI is InChI=1S/C37H51F2N9O6/c1-19(2)29(45-36(51)53-6)34(49)42-21(5)32-40-17-26(43-32)22-10-13-47(14-11-22)31-24(38)15-23(16-25(31)39)27-18-41-33(44-27)28-9-8-12-48(28)35(50)30(20(3)4)46-37(52)54-7/h15-22,28-30H,8-14H2,1-7H3,(H,40,43)(H,41,44)(H,42,49)(H,45,51)(H,46,52)/t21-,28-,29-,30-/m0/s1.

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

methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 755.87 g/mol, XLogP of 5.06, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[3,5-difluoro-4-[4-[2-[(1S)-1-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]ethyl]-1H-imidazol-5-yl]piperidin-1-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58449829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).