(5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione

C44H57N5O4 — CID 160537289

IUPAC(5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione
SMILESCc1ccc(C[C@@H]2CN([C@H](Cc3ccc4ccccc4c3)CN3CCC[C@H]3CN3C(=O)C(=O)NCC3C(C)C)C(=O)C(=O)N2CC2CCCCC2)cc1
InChIInChI=1S/C44H57N5O4/c1-30(2)40-25-45-41(50)42(51)49(40)28-37-14-9-21-46(37)27-38(24-34-19-20-35-12-7-8-13-36(35)22-34)48-29-39(23-32-17-15-31(3)16-18-32)47(43(52)44(48)53)26-33-10-5-4-6-11-33/h7-8,12-13,15-20,22,30,33,37-40H,4-6,9-11,14,21,23-29H2,1-3H3,(H,45,50)/t37-,38+,39+,40?/m0/s1
InChIKeyAFCMKJXEBPJONB-MJYKMDCQSA-N
MW719.97 g/mol
LogP5.37
Rot. Bonds12

About (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione

(5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione (PubChem CID 160537289) has the molecular formula C44H57N5O4 and a molecular weight of 719.97 g/mol. Its IUPAC name is (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione
PubChem CID160537289
Molecular FormulaC44H57N5O4
Molecular Weight719.97 g/mol
Exact Mass719.44
IUPAC Name(5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione
SMILESCc1ccc(C[C@@H]2CN([C@H](Cc3ccc4ccccc4c3)CN3CCC[C@H]3CN3C(=O)C(=O)NCC3C(C)C)C(=O)C(=O)N2CC2CCCCC2)cc1
InChIInChI=1S/C44H57N5O4/c1-30(2)40-25-45-41(50)42(51)49(40)28-37-14-9-21-46(37)27-38(24-34-19-20-35-12-7-8-13-36(35)22-34)48-29-39(23-32-17-15-31(3)16-18-32)47(43(52)44(48)53)26-33-10-5-4-6-11-33/h7-8,12-13,15-20,22,30,33,37-40H,4-6,9-11,14,21,23-29H2,1-3H3,(H,45,50)/t37-,38+,39+,40?/m0/s1
InChIKeyAFCMKJXEBPJONB-MJYKMDCQSA-N
XLogP5.37
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.97
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione (CID 160537289) is (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione is Cc1ccc(C[C@@H]2CN([C@H](Cc3ccc4ccccc4c3)CN3CCC[C@H]3CN3C(=O)C(=O)NCC3C(C)C)C(=O)C(=O)N2CC2CCCCC2)cc1.
What is the InChIKey of (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione?
The InChIKey is AFCMKJXEBPJONB-MJYKMDCQSA-N. The full InChI is InChI=1S/C44H57N5O4/c1-30(2)40-25-45-41(50)42(51)49(40)28-37-14-9-21-46(37)27-38(24-34-19-20-35-12-7-8-13-36(35)22-34)48-29-39(23-32-17-15-31(3)16-18-32)47(43(52)44(48)53)26-33-10-5-4-6-11-33/h7-8,12-13,15-20,22,30,33,37-40H,4-6,9-11,14,21,23-29H2,1-3H3,(H,45,50)/t37-,38+,39+,40?/m0/s1.
What are the key properties of (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione?
(5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione has a molecular weight of 719.97 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(cyclohexylmethyl)-1-[(2R)-1-[(2S)-2-[(2,3-dioxo-6-propan-2-ylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-5-[(4-methylphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 160537289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).