8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid

C47H78N6O18S — CID 139325608

IUPAC8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid
SMILESCC(C)(CCC(C)(C)CC(=O)NCC1CCC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCN2C(=O)CC(S(=O)O)C2=O)C(=O)O)CC1)CC(=O)O
InChIInChI=1S/C47H78N6O18S/c1-46(2,16-17-47(3,4)29-41(60)61)28-38(56)50-30-31-7-9-32(10-8-31)42(62)52-34(45(65)66)11-13-37(55)51-33(12-14-40(58)59)43(63)49-19-6-22-70-24-26-71-25-23-69-21-5-18-48-36(54)15-20-53-39(57)27-35(44(53)64)72(67)68/h31-35H,5-30H2,1-4H3,(H,48,54)(H,49,63)(H,50,56)(H,51,55)(H,52,62)(H,58,59)(H,60,61)(H,65,66)(H,67,68)
InChIKeyFISYMMOZUXHTNI-UHFFFAOYSA-N
MW1047.23 g/mol
LogP1.11
Rot. Bonds38

About 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid

8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid (PubChem CID 139325608) has the molecular formula C47H78N6O18S and a molecular weight of 1047.23 g/mol. Its IUPAC name is 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid
PubChem CID139325608
Molecular FormulaC47H78N6O18S
Molecular Weight1047.23 g/mol
Exact Mass1046.51
IUPAC Name8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid
SMILESCC(C)(CCC(C)(C)CC(=O)NCC1CCC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCN2C(=O)CC(S(=O)O)C2=O)C(=O)O)CC1)CC(=O)O
InChIInChI=1S/C47H78N6O18S/c1-46(2,16-17-47(3,4)29-41(60)61)28-38(56)50-30-31-7-9-32(10-8-31)42(62)52-34(45(65)66)11-13-37(55)51-33(12-14-40(58)59)43(63)49-19-6-22-70-24-26-71-25-23-69-21-5-18-48-36(54)15-20-53-39(57)27-35(44(53)64)72(67)68/h31-35H,5-30H2,1-4H3,(H,48,54)(H,49,63)(H,50,56)(H,51,55)(H,52,62)(H,58,59)(H,60,61)(H,65,66)(H,67,68)
InChIKeyFISYMMOZUXHTNI-UHFFFAOYSA-N
XLogP1.11
TPSA359.77 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.23
LogP ≤ 51.11
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?
The IUPAC name of 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid (CID 139325608) is 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid.
What is the SMILES notation for 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?
The canonical SMILES for 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid is CC(C)(CCC(C)(C)CC(=O)NCC1CCC(C(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)NCCCOCCOCCOCCCNC(=O)CCN2C(=O)CC(S(=O)O)C2=O)C(=O)O)CC1)CC(=O)O.
What is the InChIKey of 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?
The InChIKey is FISYMMOZUXHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78N6O18S/c1-46(2,16-17-47(3,4)29-41(60)61)28-38(56)50-30-31-7-9-32(10-8-31)42(62)52-34(45(65)66)11-13-37(55)51-33(12-14-40(58)59)43(63)49-19-6-22-70-24-26-71-25-23-69-21-5-18-48-36(54)15-20-53-39(57)27-35(44(53)64)72(67)68/h31-35H,5-30H2,1-4H3,(H,48,54)(H,49,63)(H,50,56)(H,51,55)(H,52,62)(H,58,59)(H,60,61)(H,65,66)(H,67,68).
What are the key properties of 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid?
8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid has a molecular weight of 1047.23 g/mol, XLogP of 1.11, 38 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[[1-carboxy-4-[[4-carboxy-1-[3-[2-[2-[3-[3-(2,5-dioxo-3-sulfinopyrrolidin-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxobutan-2-yl]amino]-4-oxobutyl]carbamoyl]cyclohexyl]methylamino]-3,3,6,6-tetramethyl-8-oxooctanoic acid is sourced from PubChem (CID 139325608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).