pentyl 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

C43H53N9O5 — CID 162646938

IUPACpentyl 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
SMILESCCCCCOC(=O)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
InChIInChI=1S/C43H53N9O5/c1-2-3-7-25-57-43(56)48-34-20-24-51(28-34)42(55)50-38(32-9-5-4-6-10-32)41(54)52-23-8-11-37(52)39-46-27-35(49-39)31-14-12-29(13-15-31)30-16-18-33(19-17-30)47-40(53)36-26-44-21-22-45-36/h4-6,9-10,12-15,21-22,26-27,30,33-34,37-38H,2-3,7-8,11,16-20,23-25,28H2,1H3,(H,46,49)(H,47,53)(H,48,56)(H,50,55)/t30?,33?,34-,37+,38-/m1/s1
InChIKeyTWAOASHFLHJTNS-DLCRRTTMSA-N
MW775.96 g/mol
LogP6.43
Rot. Bonds13

About pentyl 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

pentyl 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 162646938) has the molecular formula C43H53N9O5 and a molecular weight of 775.96 g/mol. Its IUPAC name is pentyl 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 Namepentyl 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 CID162646938
Molecular FormulaC43H53N9O5
Molecular Weight775.96 g/mol
Exact Mass775.42
IUPAC Namepentyl 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
SMILESCCCCCOC(=O)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
InChIInChI=1S/C43H53N9O5/c1-2-3-7-25-57-43(56)48-34-20-24-51(28-34)42(55)50-38(32-9-5-4-6-10-32)41(54)52-23-8-11-37(52)39-46-27-35(49-39)31-14-12-29(13-15-31)30-16-18-33(19-17-30)47-40(53)36-26-44-21-22-45-36/h4-6,9-10,12-15,21-22,26-27,30,33-34,37-38H,2-3,7-8,11,16-20,23-25,28H2,1H3,(H,46,49)(H,47,53)(H,48,56)(H,50,55)/t30?,33?,34-,37+,38-/m1/s1
InChIKeyTWAOASHFLHJTNS-DLCRRTTMSA-N
XLogP6.43
TPSA174.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.96
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze pentyl 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 pentyl 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 pentyl 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 162646938) is pentyl 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 pentyl 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 pentyl 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 CCCCCOC(=O)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.
What is the InChIKey of pentyl 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 TWAOASHFLHJTNS-DLCRRTTMSA-N. The full InChI is InChI=1S/C43H53N9O5/c1-2-3-7-25-57-43(56)48-34-20-24-51(28-34)42(55)50-38(32-9-5-4-6-10-32)41(54)52-23-8-11-37(52)39-46-27-35(49-39)31-14-12-29(13-15-31)30-16-18-33(19-17-30)47-40(53)36-26-44-21-22-45-36/h4-6,9-10,12-15,21-22,26-27,30,33-34,37-38H,2-3,7-8,11,16-20,23-25,28H2,1H3,(H,46,49)(H,47,53)(H,48,56)(H,50,55)/t30?,33?,34-,37+,38-/m1/s1.
What are the key properties of pentyl 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?
pentyl 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 775.96 g/mol, XLogP of 6.43, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 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 162646938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).