(2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide

C37H66N4O14 — CID 157020829

IUPAC(2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESCCCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C37H66N4O14/c1-3-4-12-39-37(46)32(40-33(42)9-7-14-41-35(44)10-11-36(41)45)8-5-6-13-38-34(43)31-55-30-29-54-28-27-53-26-25-52-24-23-51-22-21-50-20-19-49-18-17-48-16-15-47-2/h10-11,32H,3-9,12-31H2,1-2H3,(H,38,43)(H,39,46)(H,40,42)/t32-/m0/s1
InChIKeyLOKXMYCHRRNRGM-YTTGMZPUSA-N
MW790.95 g/mol
LogP0.16
Rot. Bonds40

About (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide

(2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide (PubChem CID 157020829) has the molecular formula C37H66N4O14 and a molecular weight of 790.95 g/mol. Its IUPAC name is (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide
PubChem CID157020829
Molecular FormulaC37H66N4O14
Molecular Weight790.95 g/mol
Exact Mass790.46
IUPAC Name(2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide
SMILESCCCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C37H66N4O14/c1-3-4-12-39-37(46)32(40-33(42)9-7-14-41-35(44)10-11-36(41)45)8-5-6-13-38-34(43)31-55-30-29-54-28-27-53-26-25-52-24-23-51-22-21-50-20-19-49-18-17-48-16-15-47-2/h10-11,32H,3-9,12-31H2,1-2H3,(H,38,43)(H,39,46)(H,40,42)/t32-/m0/s1
InChIKeyLOKXMYCHRRNRGM-YTTGMZPUSA-N
XLogP0.16
TPSA207.75 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.95
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide?
The IUPAC name of (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide (CID 157020829) is (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide.
What is the SMILES notation for (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide?
The canonical SMILES for (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide is CCCCNC(=O)[C@H](CCCCNC(=O)COCCOCCOCCOCCOCCOCCOCCOCCOC)NC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide?
The InChIKey is LOKXMYCHRRNRGM-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H66N4O14/c1-3-4-12-39-37(46)32(40-33(42)9-7-14-41-35(44)10-11-36(41)45)8-5-6-13-38-34(43)31-55-30-29-54-28-27-53-26-25-52-24-23-51-22-21-50-20-19-49-18-17-48-16-15-47-2/h10-11,32H,3-9,12-31H2,1-2H3,(H,38,43)(H,39,46)(H,40,42)/t32-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide?
(2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide has a molecular weight of 790.95 g/mol, XLogP of 0.16, 40 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-butyl-2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanamide is sourced from PubChem (CID 157020829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).