3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide

C45H83N15O4 — CID 71288990

IUPAC3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide
SMILESCNCC(=O)NC1CCC(CC2CCC(NC(=O)CC(=O)N3CCN(N4CCN(N5CCN(N6CCN(N7CCN(N8CCN(C(C)=O)CC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C45H83N15O4/c1-38(61)49-11-15-51(16-12-49)53-19-23-55(24-20-53)57-27-31-59(32-28-57)60-33-29-58(30-34-60)56-25-21-54(22-26-56)52-17-13-50(14-18-52)45(64)36-43(62)47-41-7-3-39(4-8-41)35-40-5-9-42(10-6-40)48-44(63)37-46-2/h39-42,46H,3-37H2,1-2H3,(H,47,62)(H,48,63)
InChIKeyGPPWCINWHPFYGF-UHFFFAOYSA-N
MW898.26 g/mol
LogP-1.31
Rot. Bonds13

About 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide

3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide (PubChem CID 71288990) has the molecular formula C45H83N15O4 and a molecular weight of 898.26 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide
PubChem CID71288990
Molecular FormulaC45H83N15O4
Molecular Weight898.26 g/mol
Exact Mass897.68
IUPAC Name3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide
SMILESCNCC(=O)NC1CCC(CC2CCC(NC(=O)CC(=O)N3CCN(N4CCN(N5CCN(N6CCN(N7CCN(N8CCN(C(C)=O)CC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1
InChIInChI=1S/C45H83N15O4/c1-38(61)49-11-15-51(16-12-49)53-19-23-55(24-20-53)57-27-31-59(32-28-57)60-33-29-58(30-34-60)56-25-21-54(22-26-56)52-17-13-50(14-18-52)45(64)36-43(62)47-41-7-3-39(4-8-41)35-40-5-9-42(10-6-40)48-44(63)37-46-2/h39-42,46H,3-37H2,1-2H3,(H,47,62)(H,48,63)
InChIKeyGPPWCINWHPFYGF-UHFFFAOYSA-N
XLogP-1.31
TPSA143.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.26
LogP ≤ 5-1.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide?
The IUPAC name of 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide (CID 71288990) is 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide.
What is the SMILES notation for 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide?
The canonical SMILES for 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide is CNCC(=O)NC1CCC(CC2CCC(NC(=O)CC(=O)N3CCN(N4CCN(N5CCN(N6CCN(N7CCN(N8CCN(C(C)=O)CC8)CC7)CC6)CC5)CC4)CC3)CC2)CC1.
What is the InChIKey of 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide?
The InChIKey is GPPWCINWHPFYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H83N15O4/c1-38(61)49-11-15-51(16-12-49)53-19-23-55(24-20-53)57-27-31-59(32-28-57)60-33-29-58(30-34-60)56-25-21-54(22-26-56)52-17-13-50(14-18-52)45(64)36-43(62)47-41-7-3-39(4-8-41)35-40-5-9-42(10-6-40)48-44(63)37-46-2/h39-42,46H,3-37H2,1-2H3,(H,47,62)(H,48,63).
What are the key properties of 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide?
3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide has a molecular weight of 898.26 g/mol, XLogP of -1.31, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[4-[4-(4-acetylpiperazin-1-yl)piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]piperazin-1-yl]-N-[4-[[4-[[2-(methylamino)acetyl]amino]cyclohexyl]methyl]cyclohexyl]-3-oxopropanamide is sourced from PubChem (CID 71288990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).