cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate

C45H55N9O5 — CID 162665078

IUPACcyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESO=C(N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C4CCC(NC(=O)c5cnccn5)CC4)cc3)[nH]2)c2ccccc2)C1)OCC1CCCCC1
InChIInChI=1S/C45H55N9O5/c55-42(38-26-46-22-23-47-38)49-35-19-17-32(18-20-35)31-13-15-33(16-14-31)37-27-48-41(51-37)39-12-7-24-54(39)43(56)40(34-10-5-2-6-11-34)52-44(57)53-25-21-36(28-53)50-45(58)59-29-30-8-3-1-4-9-30/h2,5-6,10-11,13-16,22-23,26-27,30,32,35-36,39-40H,1,3-4,7-9,12,17-21,24-25,28-29H2,(H,48,51)(H,49,55)(H,50,58)(H,52,57)/t32?,35?,36-,39+,40-/m1/s1
InChIKeySEGYPUBTRHEIGS-VXPNLPFESA-N
MW801.99 g/mol
LogP6.82
Rot. Bonds11

About cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate

cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate (PubChem CID 162665078) has the molecular formula C45H55N9O5 and a molecular weight of 801.99 g/mol. Its IUPAC name is cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namecyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate
PubChem CID162665078
Molecular FormulaC45H55N9O5
Molecular Weight801.99 g/mol
Exact Mass801.43
IUPAC Namecyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate
SMILESO=C(N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C4CCC(NC(=O)c5cnccn5)CC4)cc3)[nH]2)c2ccccc2)C1)OCC1CCCCC1
InChIInChI=1S/C45H55N9O5/c55-42(38-26-46-22-23-47-38)49-35-19-17-32(18-20-35)31-13-15-33(16-14-31)37-27-48-41(51-37)39-12-7-24-54(39)43(56)40(34-10-5-2-6-11-34)52-44(57)53-25-21-36(28-53)50-45(58)59-29-30-8-3-1-4-9-30/h2,5-6,10-11,13-16,22-23,26-27,30,32,35-36,39-40H,1,3-4,7-9,12,17-21,24-25,28-29H2,(H,48,51)(H,49,55)(H,50,58)(H,52,57)/t32?,35?,36-,39+,40-/m1/s1
InChIKeySEGYPUBTRHEIGS-VXPNLPFESA-N
XLogP6.82
TPSA174.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.99
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate (CID 162665078) is cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate is O=C(N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2ncc(-c3ccc(C4CCC(NC(=O)c5cnccn5)CC4)cc3)[nH]2)c2ccccc2)C1)OCC1CCCCC1.
What is the InChIKey of cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SEGYPUBTRHEIGS-VXPNLPFESA-N. The full InChI is InChI=1S/C45H55N9O5/c55-42(38-26-46-22-23-47-38)49-35-19-17-32(18-20-35)31-13-15-33(16-14-31)37-27-48-41(51-37)39-12-7-24-54(39)43(56)40(34-10-5-2-6-11-34)52-44(57)53-25-21-36(28-53)50-45(58)59-29-30-8-3-1-4-9-30/h2,5-6,10-11,13-16,22-23,26-27,30,32,35-36,39-40H,1,3-4,7-9,12,17-21,24-25,28-29H2,(H,48,51)(H,49,55)(H,50,58)(H,52,57)/t32?,35?,36-,39+,40-/m1/s1.
What are the key properties of cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate?
cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 801.99 g/mol, XLogP of 6.82, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N-[(3R)-1-[[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[5-[4-[4-(pyrazine-2-carbonylamino)cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 162665078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).