(3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one

C48H88N8O4 — CID 138749002

IUPAC(3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC(CCN4CCCC4)CC3)C2=O)C(=O)N2CCC(CCN(C)C)CC2)C1=O
InChIInChI=1S/C48H88N8O4/c1-35(2)31-41-45(57)56(30-19-49-41)44(48(60)54-25-15-39(16-26-54)13-23-51(7)8)34-38(6)12-11-37(5)33-42-46(58)55(29-20-50-42)43(32-36(3)4)47(59)53-27-17-40(18-28-53)14-24-52-21-9-10-22-52/h35-44,49-50H,9-34H2,1-8H3/t37?,38?,41-,42-,43-,44-/m0/s1
InChIKeyDOACSJZKEDTIRW-WKTWKFDKSA-N
MW841.28 g/mol
LogP5.16
Rot. Bonds21

About (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one

(3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one (PubChem CID 138749002) has the molecular formula C48H88N8O4 and a molecular weight of 841.28 g/mol. Its IUPAC name is (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one
PubChem CID138749002
Molecular FormulaC48H88N8O4
Molecular Weight841.28 g/mol
Exact Mass840.69
IUPAC Name(3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one
SMILESCC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC(CCN4CCCC4)CC3)C2=O)C(=O)N2CCC(CCN(C)C)CC2)C1=O
InChIInChI=1S/C48H88N8O4/c1-35(2)31-41-45(57)56(30-19-49-41)44(48(60)54-25-15-39(16-26-54)13-23-51(7)8)34-38(6)12-11-37(5)33-42-46(58)55(29-20-50-42)43(32-36(3)4)47(59)53-27-17-40(18-28-53)14-24-52-21-9-10-22-52/h35-44,49-50H,9-34H2,1-8H3/t37?,38?,41-,42-,43-,44-/m0/s1
InChIKeyDOACSJZKEDTIRW-WKTWKFDKSA-N
XLogP5.16
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.28
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The IUPAC name of (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one (CID 138749002) is (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one is CC(C)C[C@@H]1NCCN([C@@H](CC(C)CCC(C)C[C@@H]2NCCN([C@@H](CC(C)C)C(=O)N3CCC(CCN4CCCC4)CC3)C2=O)C(=O)N2CCC(CCN(C)C)CC2)C1=O.
What is the InChIKey of (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
The InChIKey is DOACSJZKEDTIRW-WKTWKFDKSA-N. The full InChI is InChI=1S/C48H88N8O4/c1-35(2)31-41-45(57)56(30-19-49-41)44(48(60)54-25-15-39(16-26-54)13-23-51(7)8)34-38(6)12-11-37(5)33-42-46(58)55(29-20-50-42)43(32-36(3)4)47(59)53-27-17-40(18-28-53)14-24-52-21-9-10-22-52/h35-44,49-50H,9-34H2,1-8H3/t37?,38?,41-,42-,43-,44-/m0/s1.
What are the key properties of (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one?
(3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one has a molecular weight of 841.28 g/mol, XLogP of 5.16, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-1-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-4,7-dimethyl-8-[(2S)-4-[(2S)-4-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]pentan-2-yl]-3-oxopiperazin-2-yl]-1-oxooctan-2-yl]-3-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 138749002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).