methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

C39H48N8O6S — CID 122187840

IUPACmethyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CSC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C39H48N8O6S/c1-23(2)33(45-39(51)53-4)37(49)47-19-7-9-32(47)35-41-21-29(43-35)27-16-12-25(13-17-27)24-10-14-26(15-11-24)28-20-40-34(42-28)31-8-6-18-46(31)36(48)30(22-54-5)44-38(50)52-3/h10-17,20-21,23,30-33H,6-9,18-19,22H2,1-5H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t30-,31-,32-,33-/m0/s1
InChIKeyPFYJIQQECQUGJJ-YRCZKMHPSA-N
MW756.93 g/mol
LogP5.93
Rot. Bonds12

About methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate

methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (PubChem CID 122187840) has the molecular formula C39H48N8O6S and a molecular weight of 756.93 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
PubChem CID122187840
Molecular FormulaC39H48N8O6S
Molecular Weight756.93 g/mol
Exact Mass756.34
IUPAC Namemethyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](CSC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1
InChIInChI=1S/C39H48N8O6S/c1-23(2)33(45-39(51)53-4)37(49)47-19-7-9-32(47)35-41-21-29(43-35)27-16-12-25(13-17-27)24-10-14-26(15-11-24)28-20-40-34(42-28)31-8-6-18-46(31)36(48)30(22-54-5)44-38(50)52-3/h10-17,20-21,23,30-33H,6-9,18-19,22H2,1-5H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t30-,31-,32-,33-/m0/s1
InChIKeyPFYJIQQECQUGJJ-YRCZKMHPSA-N
XLogP5.93
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.93
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate (CID 122187840) is methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](CSC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1.
What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
The InChIKey is PFYJIQQECQUGJJ-YRCZKMHPSA-N. The full InChI is InChI=1S/C39H48N8O6S/c1-23(2)33(45-39(51)53-4)37(49)47-19-7-9-32(47)35-41-21-29(43-35)27-16-12-25(13-17-27)24-10-14-26(15-11-24)28-20-40-34(42-28)31-8-6-18-46(31)36(48)30(22-54-5)44-38(50)52-3/h10-17,20-21,23,30-33H,6-9,18-19,22H2,1-5H3,(H,40,42)(H,41,43)(H,44,50)(H,45,51)/t30-,31-,32-,33-/m0/s1.
What are the key properties of methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate?
methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate has a molecular weight of 756.93 g/mol, XLogP of 5.93, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 122187840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).