(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide

C29H48N8O5 — CID 10984779

IUPAC(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide
SMILESNCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
InChIInChI=1S/C29H48N8O5/c30-11-7-14-32-12-4-5-13-33-17-10-26(40)34-15-2-1-3-16-35-29(42)23(19-25(31)39)37-27(41)18-21-20-36-22-8-6-9-24(38)28(21)22/h6,8-9,20,23,32-33,36,38H,1-5,7,10-19,30H2,(H2,31,39)(H,34,40)(H,35,42)(H,37,41)/t23-/m0/s1
InChIKeyZBWQBTGXGZUFNG-QHCPKHFHSA-N
MW588.75 g/mol
LogP-0.12
Rot. Bonds23

About (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide

(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide (PubChem CID 10984779) has the molecular formula C29H48N8O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide.

Molecular Properties

Compound Name(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide
PubChem CID10984779
Molecular FormulaC29H48N8O5
Molecular Weight588.75 g/mol
Exact Mass588.37
IUPAC Name(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide
SMILESNCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
InChIInChI=1S/C29H48N8O5/c30-11-7-14-32-12-4-5-13-33-17-10-26(40)34-15-2-1-3-16-35-29(42)23(19-25(31)39)37-27(41)18-21-20-36-22-8-6-9-24(38)28(21)22/h6,8-9,20,23,32-33,36,38H,1-5,7,10-19,30H2,(H2,31,39)(H,34,40)(H,35,42)(H,37,41)/t23-/m0/s1
InChIKeyZBWQBTGXGZUFNG-QHCPKHFHSA-N
XLogP-0.12
TPSA216.49 Ų
H-Bond Donors9
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.75
LogP ≤ 5-0.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide 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 (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide?
The IUPAC name of (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide (CID 10984779) is (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide.
What is the SMILES notation for (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide?
The canonical SMILES for (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide is NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12.
What is the InChIKey of (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide?
The InChIKey is ZBWQBTGXGZUFNG-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H48N8O5/c30-11-7-14-32-12-4-5-13-33-17-10-26(40)34-15-2-1-3-16-35-29(42)23(19-25(31)39)37-27(41)18-21-20-36-22-8-6-9-24(38)28(21)22/h6,8-9,20,23,32-33,36,38H,1-5,7,10-19,30H2,(H2,31,39)(H,34,40)(H,35,42)(H,37,41)/t23-/m0/s1.
What are the key properties of (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide?
(2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide has a molecular weight of 588.75 g/mol, XLogP of -0.12, 23 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-[3-[4-(3-aminopropylamino)butylamino]propanoylamino]pentyl]-2-[[2-(4-hydroxy-1H-indol-3-yl)acetyl]amino]butanediamide is sourced from PubChem (CID 10984779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).