(5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione

C43H55N5O5 — CID 122203646

IUPAC(5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
SMILESCCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1CC[C@H](c1ccc2ccccc2c1)N1C[C@@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O
InChIInChI=1S/C43H55N5O5/c1-2-9-35-26-44-40(50)41(51)47(35)28-36-14-8-22-45(36)23-21-39(34-18-17-32-12-6-7-13-33(32)25-34)48-29-37(24-30-15-19-38(49)20-16-30)46(42(52)43(48)53)27-31-10-4-3-5-11-31/h6-7,12-13,15-20,25,31,35-37,39,49H,2-5,8-11,14,21-24,26-29H2,1H3,(H,44,50)/t35-,36-,37+,39+/m0/s1
InChIKeyFXLMGCNIESHEQZ-CHLKKWGUSA-N
MW721.94 g/mol
LogP5.43
Rot. Bonds13

About (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione

(5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (PubChem CID 122203646) has the molecular formula C43H55N5O5 and a molecular weight of 721.94 g/mol. Its IUPAC name is (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
PubChem CID122203646
Molecular FormulaC43H55N5O5
Molecular Weight721.94 g/mol
Exact Mass721.42
IUPAC Name(5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione
SMILESCCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1CC[C@H](c1ccc2ccccc2c1)N1C[C@@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O
InChIInChI=1S/C43H55N5O5/c1-2-9-35-26-44-40(50)41(51)47(35)28-36-14-8-22-45(36)23-21-39(34-18-17-32-12-6-7-13-33(32)25-34)48-29-37(24-30-15-19-38(49)20-16-30)46(42(52)43(48)53)27-31-10-4-3-5-11-31/h6-7,12-13,15-20,25,31,35-37,39,49H,2-5,8-11,14,21-24,26-29H2,1H3,(H,44,50)/t35-,36-,37+,39+/m0/s1
InChIKeyFXLMGCNIESHEQZ-CHLKKWGUSA-N
XLogP5.43
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The IUPAC name of (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione (CID 122203646) is (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione.
What is the SMILES notation for (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The canonical SMILES for (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1CC[C@H](c1ccc2ccccc2c1)N1C[C@@H](Cc2ccc(O)cc2)N(CC2CCCCC2)C(=O)C1=O.
What is the InChIKey of (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
The InChIKey is FXLMGCNIESHEQZ-CHLKKWGUSA-N. The full InChI is InChI=1S/C43H55N5O5/c1-2-9-35-26-44-40(50)41(51)47(35)28-36-14-8-22-45(36)23-21-39(34-18-17-32-12-6-7-13-33(32)25-34)48-29-37(24-30-15-19-38(49)20-16-30)46(42(52)43(48)53)27-31-10-4-3-5-11-31/h6-7,12-13,15-20,25,31,35-37,39,49H,2-5,8-11,14,21-24,26-29H2,1H3,(H,44,50)/t35-,36-,37+,39+/m0/s1.
What are the key properties of (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione?
(5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione has a molecular weight of 721.94 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-(cyclohexylmethyl)-1-[(1R)-3-[(2S)-2-[[(6S)-2,3-dioxo-6-propylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-1-naphthalen-2-ylpropyl]-5-[(4-hydroxyphenyl)methyl]piperazine-2,3-dione is sourced from PubChem (CID 122203646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).