methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C34H42N8O6 — CID 57387377

IUPACmethyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1ncc(C#CC#CC#Cc2cnc([C@H]3CCCN3C(=O)[C@H](NC(=O)OC)C(C)C)[nH]2)[nH]1)C(C)C
InChIInChI=1S/C34H42N8O6/c1-21(2)27(39-33(45)47-5)31(43)41-17-11-15-25(41)29-35-19-23(37-29)13-9-7-8-10-14-24-20-36-30(38-24)26-16-12-18-42(26)32(44)28(22(3)4)40-34(46)48-6/h19-22,25-28H,11-12,15-18H2,1-6H3,(H,35,37)(H,36,38)(H,39,45)(H,40,46)/t25-,26-,27-,28-/m1/s1
InChIKeyZDPKLCSCRFNJGR-BIYDSLDMSA-N
MW658.76 g/mol
LogP2.63
Rot. Bonds8

About methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57387377) has the molecular formula C34H42N8O6 and a molecular weight of 658.76 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57387377
Molecular FormulaC34H42N8O6
Molecular Weight658.76 g/mol
Exact Mass658.32
IUPAC Namemethyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1ncc(C#CC#CC#Cc2cnc([C@H]3CCCN3C(=O)[C@H](NC(=O)OC)C(C)C)[nH]2)[nH]1)C(C)C
InChIInChI=1S/C34H42N8O6/c1-21(2)27(39-33(45)47-5)31(43)41-17-11-15-25(41)29-35-19-23(37-29)13-9-7-8-10-14-24-20-36-30(38-24)26-16-12-18-42(26)32(44)28(22(3)4)40-34(46)48-6/h19-22,25-28H,11-12,15-18H2,1-6H3,(H,35,37)(H,36,38)(H,39,45)(H,40,46)/t25-,26-,27-,28-/m1/s1
InChIKeyZDPKLCSCRFNJGR-BIYDSLDMSA-N
XLogP2.63
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.76
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57387377) is methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1ncc(C#CC#CC#Cc2cnc([C@H]3CCCN3C(=O)[C@H](NC(=O)OC)C(C)C)[nH]2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZDPKLCSCRFNJGR-BIYDSLDMSA-N. The full InChI is InChI=1S/C34H42N8O6/c1-21(2)27(39-33(45)47-5)31(43)41-17-11-15-25(41)29-35-19-23(37-29)13-9-7-8-10-14-24-20-36-30(38-24)26-16-12-18-42(26)32(44)28(22(3)4)40-34(46)48-6/h19-22,25-28H,11-12,15-18H2,1-6H3,(H,35,37)(H,36,38)(H,39,45)(H,40,46)/t25-,26-,27-,28-/m1/s1.
What are the key properties of methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 658.76 g/mol, XLogP of 2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57387377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).