(6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione

C34H51N5O3 — CID 118711868

IUPAC(6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)N(C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N(C)C
InChIInChI=1S/C34H51N5O3/c1-25(2)18-29-21-35-33(41)34(42)39(29)24-31(20-26-10-7-6-8-11-26)37(5)22-28-12-9-17-38(28)23-30(36(3)4)19-27-13-15-32(40)16-14-27/h6-8,10-11,13-16,25,28-31,40H,9,12,17-24H2,1-5H3,(H,35,41)/t28-,29-,30-,31-/m0/s1
InChIKeyHSPMUSUKBANKMW-ORYMTKCHSA-N
MW577.81 g/mol
LogP3.25
Rot. Bonds14

About (6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione

(6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione (PubChem CID 118711868) has the molecular formula C34H51N5O3 and a molecular weight of 577.81 g/mol. Its IUPAC name is (6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione
PubChem CID118711868
Molecular FormulaC34H51N5O3
Molecular Weight577.81 g/mol
Exact Mass577.40
IUPAC Name(6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione
SMILESCC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)N(C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N(C)C
InChIInChI=1S/C34H51N5O3/c1-25(2)18-29-21-35-33(41)34(42)39(29)24-31(20-26-10-7-6-8-11-26)37(5)22-28-12-9-17-38(28)23-30(36(3)4)19-27-13-15-32(40)16-14-27/h6-8,10-11,13-16,25,28-31,40H,9,12,17-24H2,1-5H3,(H,35,41)/t28-,29-,30-,31-/m0/s1
InChIKeyHSPMUSUKBANKMW-ORYMTKCHSA-N
XLogP3.25
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.81
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione?
The IUPAC name of (6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione (CID 118711868) is (6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione.
What is the SMILES notation for (6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione?
The canonical SMILES for (6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione is CC(C)C[C@H]1CNC(=O)C(=O)N1C[C@H](Cc1ccccc1)N(C)C[C@@H]1CCCN1C[C@H](Cc1ccc(O)cc1)N(C)C.
What is the InChIKey of (6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione?
The InChIKey is HSPMUSUKBANKMW-ORYMTKCHSA-N. The full InChI is InChI=1S/C34H51N5O3/c1-25(2)18-29-21-35-33(41)34(42)39(29)24-31(20-26-10-7-6-8-11-26)37(5)22-28-12-9-17-38(28)23-30(36(3)4)19-27-13-15-32(40)16-14-27/h6-8,10-11,13-16,25,28-31,40H,9,12,17-24H2,1-5H3,(H,35,41)/t28-,29-,30-,31-/m0/s1.
What are the key properties of (6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione?
(6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione has a molecular weight of 577.81 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]pyrrolidin-2-yl]methyl-methylamino]-3-phenylpropyl]-6-(2-methylpropyl)piperazine-2,3-dione is sourced from PubChem (CID 118711868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).