(4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C42H70N6O11 — CID 170258494

IUPAC(4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCC(C)(CN)COCC(C)(C)CC(=O)N[C@H](CCC(=O)O)C(=O)NCCOCCOCCOCCOCCNC(=O)CCCNC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C42H70N6O11/c1-41(2,30-59-31-42(3,4)29-43)27-38(51)48-35(14-15-39(52)53)40(54)46-18-20-56-22-24-58-26-25-57-23-21-55-19-17-45-37(50)13-8-16-44-36(49)12-7-9-32-28-47-34-11-6-5-10-33(32)34/h5-6,10-11,28,35,47H,7-9,12-27,29-31,43H2,1-4H3,(H,44,49)(H,45,50)(H,46,54)(H,48,51)(H,52,53)/t35-/m1/s1
InChIKeySYENARGWFJMYIM-PGUFJCEWSA-N
MW835.05 g/mol
LogP2.45
Rot. Bonds35

About (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 170258494) has the molecular formula C42H70N6O11 and a molecular weight of 835.05 g/mol. Its IUPAC name is (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
PubChem CID170258494
Molecular FormulaC42H70N6O11
Molecular Weight835.05 g/mol
Exact Mass834.51
IUPAC Name(4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
SMILESCC(C)(CN)COCC(C)(C)CC(=O)N[C@H](CCC(=O)O)C(=O)NCCOCCOCCOCCOCCNC(=O)CCCNC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C42H70N6O11/c1-41(2,30-59-31-42(3,4)29-43)27-38(51)48-35(14-15-39(52)53)40(54)46-18-20-56-22-24-58-26-25-57-23-21-55-19-17-45-37(50)13-8-16-44-36(49)12-7-9-32-28-47-34-11-6-5-10-33(32)34/h5-6,10-11,28,35,47H,7-9,12-27,29-31,43H2,1-4H3,(H,44,49)(H,45,50)(H,46,54)(H,48,51)(H,52,53)/t35-/m1/s1
InChIKeySYENARGWFJMYIM-PGUFJCEWSA-N
XLogP2.45
TPSA241.66 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.05
LogP ≤ 52.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-ethoxyethyl)-4-(1H-indol-3-yl)butanamide
CID 43591663
3-amino-N-[3-(1H-indol-3-yl)propyl]propanamide
CID 119320787
N-[6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
CID 53477571
N-[(5S)-6-amino-5-[3-[2-[2-[2-[2-[2-[2-[4-(1H-indol-3-yl)butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]-5-nitrofuran-2-carboxamide
CID 71699716
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947
N-(2-ethoxyethyl)-3-(1H-indol-3-yl)propanamide
CID 43591658
(3R)-4-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-3-[[4-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 170256914
4-(2-aminopropanoylamino)-5-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18234725
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 155533399
4-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18491541
N-[2-(tert-butylamino)-2-oxoethyl]-4-(1H-indol-3-yl)butanamide
CID 51222112
4-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]butanamide
CID 18162740

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The IUPAC name of (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 170258494) is (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CC(C)(CN)COCC(C)(C)CC(=O)N[C@H](CCC(=O)O)C(=O)NCCOCCOCCOCCOCCNC(=O)CCCNC(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
The InChIKey is SYENARGWFJMYIM-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H70N6O11/c1-41(2,30-59-31-42(3,4)29-43)27-38(51)48-35(14-15-39(52)53)40(54)46-18-20-56-22-24-58-26-25-57-23-21-55-19-17-45-37(50)13-8-16-44-36(49)12-7-9-32-28-47-34-11-6-5-10-33(32)34/h5-6,10-11,28,35,47H,7-9,12-27,29-31,43H2,1-4H3,(H,44,49)(H,45,50)(H,46,54)(H,48,51)(H,52,53)/t35-/m1/s1.
What are the key properties of (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?
(4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 835.05 g/mol, XLogP of 2.45, 35 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[4-(3-amino-2,2-dimethylpropoxy)-3,3-dimethylbutanoyl]amino]-5-[2-[2-[2-[2-[2-[4-[4-(1H-indol-3-yl)butanoylamino]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 170258494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).