methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride

C38H47ClN8O6 — CID 118716072

IUPACmethyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@H]4CCCN4C(=O)[C@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.Cl
InChIInChI=1S/C38H46N8O6.ClH/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6;/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50);1H/t29-,30-,31-,32+;/m1./s1
InChIKeyHCVDCGIODJNTBK-XQSIMOJWSA-N
MW747.30 g/mol
LogP4.71
Rot. Bonds9

About methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride

methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride (PubChem CID 118716072) has the molecular formula C38H47ClN8O6 and a molecular weight of 747.30 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
PubChem CID118716072
Molecular FormulaC38H47ClN8O6
Molecular Weight747.30 g/mol
Exact Mass746.33
IUPAC Namemethyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@H]4CCCN4C(=O)[C@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.Cl
InChIInChI=1S/C38H46N8O6.ClH/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6;/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50);1H/t29-,30-,31-,32+;/m1./s1
InChIKeyHCVDCGIODJNTBK-XQSIMOJWSA-N
XLogP4.71
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.30
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?
The IUPAC name of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride (CID 118716072) is methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride is COC(=O)N[C@H](C(=O)N1CCC[C@@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@H]4CCCN4C(=O)[C@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.Cl.
What is the InChIKey of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?
The InChIKey is HCVDCGIODJNTBK-XQSIMOJWSA-N. The full InChI is InChI=1S/C38H46N8O6.ClH/c1-23(2)31(43-37(49)51-5)35(47)45-19-9-13-29(45)33-39-21-27(41-33)12-8-7-11-25-15-17-26(18-16-25)28-22-40-34(42-28)30-14-10-20-46(30)36(48)32(24(3)4)44-38(50)52-6;/h15-18,21-24,29-32H,9-10,13-14,19-20H2,1-6H3,(H,39,41)(H,40,42)(H,43,49)(H,44,50);1H/t29-,30-,31-,32+;/m1./s1.
What are the key properties of methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride?
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride has a molecular weight of 747.30 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 118716072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).