2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide

C32H55N9O9S3 — CID 123136753

IUPAC2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide
SMILESCCNC(=O)C(CSc1cc(O)n(CCC(=O)NC(CCCCNC(=O)CCNC(=O)NCCSSCCNC(C)=O)C(=O)NCC)c1O)NC(C)=O
InChIInChI=1S/C32H55N9O9S3/c1-5-33-29(47)23(9-7-8-12-36-26(44)10-13-37-32(50)38-15-18-53-52-17-14-35-21(3)42)40-27(45)11-16-41-28(46)19-25(31(41)49)51-20-24(39-22(4)43)30(48)34-6-2/h19,23-24,46,49H,5-18,20H2,1-4H3,(H,33,47)(H,34,48)(H,35,42)(H,36,44)(H,39,43)(H,40,45)(H2,37,38,50)
InChIKeyQDWIDENEEWIJSX-UHFFFAOYSA-N
MW806.05 g/mol
LogP0.14
Rot. Bonds27

About 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide

2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide (PubChem CID 123136753) has the molecular formula C32H55N9O9S3 and a molecular weight of 806.05 g/mol. Its IUPAC name is 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide.

Molecular Properties

Compound Name2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide
PubChem CID123136753
Molecular FormulaC32H55N9O9S3
Molecular Weight806.05 g/mol
Exact Mass805.33
IUPAC Name2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide
SMILESCCNC(=O)C(CSc1cc(O)n(CCC(=O)NC(CCCCNC(=O)CCNC(=O)NCCSSCCNC(C)=O)C(=O)NCC)c1O)NC(C)=O
InChIInChI=1S/C32H55N9O9S3/c1-5-33-29(47)23(9-7-8-12-36-26(44)10-13-37-32(50)38-15-18-53-52-17-14-35-21(3)42)40-27(45)11-16-41-28(46)19-25(31(41)49)51-20-24(39-22(4)43)30(48)34-6-2/h19,23-24,46,49H,5-18,20H2,1-4H3,(H,33,47)(H,34,48)(H,35,42)(H,36,44)(H,39,43)(H,40,45)(H2,37,38,50)
InChIKeyQDWIDENEEWIJSX-UHFFFAOYSA-N
XLogP0.14
TPSA261.12 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.05
LogP ≤ 50.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide?
The IUPAC name of 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide (CID 123136753) is 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide.
What is the SMILES notation for 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide?
The canonical SMILES for 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide is CCNC(=O)C(CSc1cc(O)n(CCC(=O)NC(CCCCNC(=O)CCNC(=O)NCCSSCCNC(C)=O)C(=O)NCC)c1O)NC(C)=O.
What is the InChIKey of 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide?
The InChIKey is QDWIDENEEWIJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N9O9S3/c1-5-33-29(47)23(9-7-8-12-36-26(44)10-13-37-32(50)38-15-18-53-52-17-14-35-21(3)42)40-27(45)11-16-41-28(46)19-25(31(41)49)51-20-24(39-22(4)43)30(48)34-6-2/h19,23-24,46,49H,5-18,20H2,1-4H3,(H,33,47)(H,34,48)(H,35,42)(H,36,44)(H,39,43)(H,40,45)(H2,37,38,50).
What are the key properties of 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide?
2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide has a molecular weight of 806.05 g/mol, XLogP of 0.14, 27 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-acetamido-3-(ethylamino)-3-oxopropyl]sulfanyl-2,5-dihydroxypyrrol-1-yl]propanoylamino]-6-[3-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoylamino]propanoylamino]-N-ethylhexanamide is sourced from PubChem (CID 123136753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).