(2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate

C56H52N6O20S2 — CID 50898555

IUPAC(2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate
SMILESO=C(CCN1C(=O)CC(SC(O)C(O)C(O)C(O)SC2CC(=O)N(CCC(=O)Nc3ccc4c(c3)C(COC(=O)ON3C(=O)CCC3=O)c3ccccc3-4)C2=O)C1=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1ccccc1-2
InChIInChI=1S/C56H52N6O20S2/c63-41(57-27-9-11-33-29-5-1-3-7-31(29)37(35(33)21-27)25-79-55(77)81-61-43(65)13-14-44(61)66)17-19-59-47(69)23-39(51(59)73)83-53(75)49(71)50(72)54(76)84-40-24-48(70)60(52(40)74)20-18-42(64)58-28-10-12-34-30-6-2-4-8-32(30)38(36(34)22-28)26-80-56(78)82-62-45(67)15-16-46(62)68/h1-12,21-22,37-40,49-50,53-54,71-72,75-76H,13-20,23-26H2,(H,57,63)(H,58,64)
InChIKeyNGJBLMPCBOMGIE-UHFFFAOYSA-N
MW1193.19 g/mol
LogP2.78
Rot. Bonds21

About (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate

(2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate (PubChem CID 50898555) has the molecular formula C56H52N6O20S2 and a molecular weight of 1193.19 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate
PubChem CID50898555
Molecular FormulaC56H52N6O20S2
Molecular Weight1193.19 g/mol
Exact Mass1192.27
IUPAC Name(2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate
SMILESO=C(CCN1C(=O)CC(SC(O)C(O)C(O)C(O)SC2CC(=O)N(CCC(=O)Nc3ccc4c(c3)C(COC(=O)ON3C(=O)CCC3=O)c3ccccc3-4)C2=O)C1=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1ccccc1-2
InChIInChI=1S/C56H52N6O20S2/c63-41(57-27-9-11-33-29-5-1-3-7-31(29)37(35(33)21-27)25-79-55(77)81-61-43(65)13-14-44(61)66)17-19-59-47(69)23-39(51(59)73)83-53(75)49(71)50(72)54(76)84-40-24-48(70)60(52(40)74)20-18-42(64)58-28-10-12-34-30-6-2-4-8-32(30)38(36(34)22-28)26-80-56(78)82-62-45(67)15-16-46(62)68/h1-12,21-22,37-40,49-50,53-54,71-72,75-76H,13-20,23-26H2,(H,57,63)(H,58,64)
InChIKeyNGJBLMPCBOMGIE-UHFFFAOYSA-N
XLogP2.78
TPSA359.70 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.19
LogP ≤ 52.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate with MolForge

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Related Compounds

[2-[3-(2,5-dioxocyclopent-3-en-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 118632709
[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 159938128
[2-[3-[2,5-dioxo-3-(16-oxohexadecylsulfanyl)pyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl formate
CID 162214736
11-[10-[1-[3-[[9-(acetyloxymethyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyldecyldisulfanyl]undecanoic acid;sulfur trioxide
CID 160610245
benzotriazol-1-yl [2-[3-(2,5-dioxo-3-pentylsulfanylpyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl carbonate;(2,5-dioxopyrrolidin-1-yl) [2-(methylcarbamoylamino)-9H-fluoren-9-yl]methyl carbonate;9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-7-(ethylamino)-9H-fluorene-2-sulfonic acid;sulfur trioxide
CID 158455559
[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-[6-(ethylamino)-9-hydroxy-7-oxononyl]carbamate
CID 118375032
[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 90731632
[2-[3-(5-hydroxy-3-methylsulfanyl-2-oxopyrrolidin-1-yl)propanoylamino]-9H-fluoren-9-yl]methyl N-methylcarbamate
CID 91265178
5-[1-[3-[[9-(acetyloxymethyl)-7-(trioxidanylsulfanyl)-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium
CID 59324403
5-[1-[3-[[9-(acetyloxymethyl)-5-sulfo-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpentan-2-ylideneazanium
CID 59324396
[2-[[5-(2-butoxyethylamino)-5-oxopentanoyl]amino]-7-[[5-[2-(4-hydroxybutan-2-yloxy)ethylamino]-5-oxopentanoyl]amino]-9H-fluoren-9-yl]methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 89361961
bis((2,5-dioxopyrrolidin-1-yl) [2-[2-(methylamino)-2-oxoethyl]-7-(propanoylamino)-9H-fluoren-9-yl]methyl carbonate);methanesulfonic acid;sulfurochloridic acid
CID 160648119

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate (CID 50898555) is (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate is O=C(CCN1C(=O)CC(SC(O)C(O)C(O)C(O)SC2CC(=O)N(CCC(=O)Nc3ccc4c(c3)C(COC(=O)ON3C(=O)CCC3=O)c3ccccc3-4)C2=O)C1=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1ccccc1-2.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate?
The InChIKey is NGJBLMPCBOMGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N6O20S2/c63-41(57-27-9-11-33-29-5-1-3-7-31(29)37(35(33)21-27)25-79-55(77)81-61-43(65)13-14-44(61)66)17-19-59-47(69)23-39(51(59)73)83-53(75)49(71)50(72)54(76)84-40-24-48(70)60(52(40)74)20-18-42(64)58-28-10-12-34-30-6-2-4-8-32(30)38(36(34)22-28)26-80-56(78)82-62-45(67)15-16-46(62)68/h1-12,21-22,37-40,49-50,53-54,71-72,75-76H,13-20,23-26H2,(H,57,63)(H,58,64).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate?
(2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate has a molecular weight of 1193.19 g/mol, XLogP of 2.78, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) [2-[3-[3-[4-[1-[3-[[9-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-9H-fluoren-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanyl-1,2,3,4-tetrahydroxybutyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]propanoylamino]-9H-fluoren-9-yl]methyl carbonate is sourced from PubChem (CID 50898555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).