(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione

C51H52Cl2N4O2 — CID 16745342

IUPAC(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione
SMILESCN(CCCC[C@H](CNCc1ccc(-c2ccccc2)cc1)N1C[C@H](c2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C(=O)C1=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C51H52Cl2N4O2/c1-55(36-40-22-27-44(28-23-40)42-15-7-3-8-16-42)31-12-11-19-46(35-54-34-39-20-25-43(26-21-39)41-13-5-2-6-14-41)57-37-49(45-17-9-4-10-18-45)56(50(58)51(57)59)32-30-38-24-29-47(52)48(53)33-38/h2-10,13-18,20-29,33,46,49,54H,11-12,19,30-32,34-37H2,1H3/t46-,49-/m1/s1
InChIKeyKVKJWUMNBHRFJC-NWFOJYHTSA-N
MW823.91 g/mol
LogP10.74
Rot. Bonds18

About (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione

(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione (PubChem CID 16745342) has the molecular formula C51H52Cl2N4O2 and a molecular weight of 823.91 g/mol. Its IUPAC name is (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione
PubChem CID16745342
Molecular FormulaC51H52Cl2N4O2
Molecular Weight823.91 g/mol
Exact Mass822.35
IUPAC Name(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione
SMILESCN(CCCC[C@H](CNCc1ccc(-c2ccccc2)cc1)N1C[C@H](c2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C(=O)C1=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C51H52Cl2N4O2/c1-55(36-40-22-27-44(28-23-40)42-15-7-3-8-16-42)31-12-11-19-46(35-54-34-39-20-25-43(26-21-39)41-13-5-2-6-14-41)57-37-49(45-17-9-4-10-18-45)56(50(58)51(57)59)32-30-38-24-29-47(52)48(53)33-38/h2-10,13-18,20-29,33,46,49,54H,11-12,19,30-32,34-37H2,1H3/t46-,49-/m1/s1
InChIKeyKVKJWUMNBHRFJC-NWFOJYHTSA-N
XLogP10.74
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.91
LogP ≤ 510.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione?
The IUPAC name of (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione (CID 16745342) is (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione.
What is the SMILES notation for (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione?
The canonical SMILES for (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione is CN(CCCC[C@H](CNCc1ccc(-c2ccccc2)cc1)N1C[C@H](c2ccccc2)N(CCc2ccc(Cl)c(Cl)c2)C(=O)C1=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione?
The InChIKey is KVKJWUMNBHRFJC-NWFOJYHTSA-N. The full InChI is InChI=1S/C51H52Cl2N4O2/c1-55(36-40-22-27-44(28-23-40)42-15-7-3-8-16-42)31-12-11-19-46(35-54-34-39-20-25-43(26-21-39)41-13-5-2-6-14-41)57-37-49(45-17-9-4-10-18-45)56(50(58)51(57)59)32-30-38-24-29-47(52)48(53)33-38/h2-10,13-18,20-29,33,46,49,54H,11-12,19,30-32,34-37H2,1H3/t46-,49-/m1/s1.
What are the key properties of (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione?
(5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione has a molecular weight of 823.91 g/mol, XLogP of 10.74, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[2-(3,4-dichlorophenyl)ethyl]-1-[(2R)-6-[methyl-[(4-phenylphenyl)methyl]amino]-1-[(4-phenylphenyl)methylamino]hexan-2-yl]-5-phenylpiperazine-2,3-dione is sourced from PubChem (CID 16745342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).