4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate

C45H53N9O6 — CID 162652842

IUPAC4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)C#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C4CCC(NC(=O)c5cnc(CO)cn5)CC4)cc3)[nH]2)c2ccccc2)C1
InChIInChI=1S/C45H53N9O6/c1-29(2)8-7-23-60-45(59)50-35-20-22-53(27-35)44(58)52-40(33-9-4-3-5-10-33)43(57)54-21-6-11-39(54)41-48-25-37(51-41)32-14-12-30(13-15-32)31-16-18-34(19-17-31)49-42(56)38-26-46-36(28-55)24-47-38/h3-5,9-10,12-15,24-26,29,31,34-35,39-40,55H,6,11,16-23,27-28H2,1-2H3,(H,48,51)(H,49,56)(H,50,59)(H,52,58)/t31?,34?,35-,39+,40-/m1/s1
InChIKeySYKHVBAWKOVVNL-GUSCQYBBSA-N
MW815.98 g/mol
LogP5.39
Rot. Bonds11

About 4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate

4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 162652842) has the molecular formula C45H53N9O6 and a molecular weight of 815.98 g/mol. Its IUPAC name is 4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID162652842
Molecular FormulaC45H53N9O6
Molecular Weight815.98 g/mol
Exact Mass815.41
IUPAC Name4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)C#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C4CCC(NC(=O)c5cnc(CO)cn5)CC4)cc3)[nH]2)c2ccccc2)C1
InChIInChI=1S/C45H53N9O6/c1-29(2)8-7-23-60-45(59)50-35-20-22-53(27-35)44(58)52-40(33-9-4-3-5-10-33)43(57)54-21-6-11-39(54)41-48-25-37(51-41)32-14-12-30(13-15-32)31-16-18-34(19-17-31)49-42(56)38-26-46-36(28-55)24-47-38/h3-5,9-10,12-15,24-26,29,31,34-35,39-40,55H,6,11,16-23,27-28H2,1-2H3,(H,48,51)(H,49,56)(H,50,59)(H,52,58)/t31?,34?,35-,39+,40-/m1/s1
InChIKeySYKHVBAWKOVVNL-GUSCQYBBSA-N
XLogP5.39
TPSA194.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.98
LogP ≤ 55.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of 4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 162652842) is 4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for 4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for 4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate is CC(C)C#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C4CCC(NC(=O)c5cnc(CO)cn5)CC4)cc3)[nH]2)c2ccccc2)C1.
What is the InChIKey of 4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SYKHVBAWKOVVNL-GUSCQYBBSA-N. The full InChI is InChI=1S/C45H53N9O6/c1-29(2)8-7-23-60-45(59)50-35-20-22-53(27-35)44(58)52-40(33-9-4-3-5-10-33)43(57)54-21-6-11-39(54)41-48-25-37(51-41)32-14-12-30(13-15-32)31-16-18-34(19-17-31)49-42(56)38-26-46-36(28-55)24-47-38/h3-5,9-10,12-15,24-26,29,31,34-35,39-40,55H,6,11,16-23,27-28H2,1-2H3,(H,48,51)(H,49,56)(H,50,59)(H,52,58)/t31?,34?,35-,39+,40-/m1/s1.
What are the key properties of 4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 815.98 g/mol, XLogP of 5.39, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-2-ynyl N-[(3R)-1-[[(1R)-2-[(2S)-2-[5-[4-[4-[[5-(hydroxymethyl)pyrazine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 162652842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).