2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one

C116H143N19O6 — CID 123869003

IUPAC2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cn3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)nc3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)CC2)C1
InChIInChI=1S/2C39H48N6O2.C38H47N7O2/c1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)28-13-15-29(16-14-28)32-18-17-30(22-40-32)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)29-15-13-28(14-16-29)30-17-18-32(40-22-30)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-26(2)37(46)44-17-7-11-34(44)32-23-31(24-39-32)43-21-19-42(20-22-43)30-15-13-29(14-16-30)33-25-40-36(41-33)35-12-8-18-45(35)38(47)27(3)28-9-5-4-6-10-28/h2*4-6,9-10,17-18,22-26,28-29,35-36H,7-8,11-16,19-21H2,1-3H3,(H,42,43);4-6,9-10,13-16,24-27,34-35H,7-8,11-12,17-23H2,1-3H3,(H,40,41)/t2*26-,28?,29?,35+,36+;27-,34+,35+/m111/s1
InChIKeyGKPIBGODBYLEMQ-PFMLMPGNSA-N
MW1899.55 g/mol
LogP21.18
Rot. Bonds24

About 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one

2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 123869003) has the molecular formula C116H143N19O6 and a molecular weight of 1899.55 g/mol. Its IUPAC name is 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID123869003
Molecular FormulaC116H143N19O6
Molecular Weight1899.55 g/mol
Exact Mass1898.15
IUPAC Name2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cn3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)nc3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)CC2)C1
InChIInChI=1S/2C39H48N6O2.C38H47N7O2/c1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)28-13-15-29(16-14-28)32-18-17-30(22-40-32)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)29-15-13-28(14-16-29)30-17-18-32(40-22-30)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-26(2)37(46)44-17-7-11-34(44)32-23-31(24-39-32)43-21-19-42(20-22-43)30-15-13-29(14-16-30)33-25-40-36(41-33)35-12-8-18-45(35)38(47)27(3)28-9-5-4-6-10-28/h2*4-6,9-10,17-18,22-26,28-29,35-36H,7-8,11-16,19-21H2,1-3H3,(H,42,43);4-6,9-10,13-16,24-27,34-35H,7-8,11-12,17-23H2,1-3H3,(H,40,41)/t2*26-,28?,29?,35+,36+;27-,34+,35+/m111/s1
InChIKeyGKPIBGODBYLEMQ-PFMLMPGNSA-N
XLogP21.18
TPSA277.24 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001899.55
LogP ≤ 521.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one (CID 123869003) is 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cn3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(C2CCC(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)nc3)CC2)C1.CC(C)C(=O)N1CCC[C@H]1C1=NC=C(N2CCN(c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](C)c5ccccc5)[nH]4)cc3)CC2)C1.
What is the InChIKey of 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is GKPIBGODBYLEMQ-PFMLMPGNSA-N. The full InChI is InChI=1S/2C39H48N6O2.C38H47N7O2/c1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)28-13-15-29(16-14-28)32-18-17-30(22-40-32)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-25(2)38(46)44-19-7-11-35(44)33-21-31(23-41-33)29-15-13-28(14-16-29)30-17-18-32(40-22-30)34-24-42-37(43-34)36-12-8-20-45(36)39(47)26(3)27-9-5-4-6-10-27;1-26(2)37(46)44-17-7-11-34(44)32-23-31(24-39-32)43-21-19-42(20-22-43)30-15-13-29(14-16-30)33-25-40-36(41-33)35-12-8-18-45(35)38(47)27(3)28-9-5-4-6-10-28/h2*4-6,9-10,17-18,22-26,28-29,35-36H,7-8,11-16,19-21H2,1-3H3,(H,42,43);4-6,9-10,13-16,24-27,34-35H,7-8,11-12,17-23H2,1-3H3,(H,40,41)/t2*26-,28?,29?,35+,36+;27-,34+,35+/m111/s1.
What are the key properties of 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one?
2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 1899.55 g/mol, XLogP of 21.18, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]piperazin-1-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one;2-methyl-1-[(2S)-2-[4-[4-[6-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-pyridinyl]cyclohexyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 123869003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).