4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid

C39H57Cl2N5O12S — CID 139299113

IUPAC4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid
SMILESCC(CCC(=O)NCCOCCOCCN)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2CCc3c(Cl)cc(Cl)cc32)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C39H57Cl2N5O12S/c1-39(46-37(49)8-9-38(50)51,12-10-35(47)43-15-19-55-23-22-54-18-14-42)13-11-36(48)44-16-20-56-24-25-57-21-17-45-59(52,53)30-4-2-29(3-5-30)58-34-7-6-31-32(34)26-28(40)27-33(31)41/h2-5,26-27,34,45H,6-25,42H2,1H3,(H,43,47)(H,44,48)(H,46,49)(H,50,51)/t34-,39?/m1/s1
InChIKeyZILZBTYLNMLOTB-PQVOGGOYSA-N
MW890.88 g/mol
LogP2.90
Rot. Bonds31

About 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid

4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid (PubChem CID 139299113) has the molecular formula C39H57Cl2N5O12S and a molecular weight of 890.88 g/mol. Its IUPAC name is 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid
PubChem CID139299113
Molecular FormulaC39H57Cl2N5O12S
Molecular Weight890.88 g/mol
Exact Mass889.31
IUPAC Name4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid
SMILESCC(CCC(=O)NCCOCCOCCN)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2CCc3c(Cl)cc(Cl)cc32)cc1)NC(=O)CCC(=O)O
InChIInChI=1S/C39H57Cl2N5O12S/c1-39(46-37(49)8-9-38(50)51,12-10-35(47)43-15-19-55-23-22-54-18-14-42)13-11-36(48)44-16-20-56-24-25-57-21-17-45-59(52,53)30-4-2-29(3-5-30)58-34-7-6-31-32(34)26-28(40)27-33(31)41/h2-5,26-27,34,45H,6-25,42H2,1H3,(H,43,47)(H,44,48)(H,46,49)(H,50,51)/t34-,39?/m1/s1
InChIKeyZILZBTYLNMLOTB-PQVOGGOYSA-N
XLogP2.90
TPSA242.94 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.88
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid (CID 139299113) is 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid is CC(CCC(=O)NCCOCCOCCN)(CCC(=O)NCCOCCOCCNS(=O)(=O)c1ccc(O[C@@H]2CCc3c(Cl)cc(Cl)cc32)cc1)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid?
The InChIKey is ZILZBTYLNMLOTB-PQVOGGOYSA-N. The full InChI is InChI=1S/C39H57Cl2N5O12S/c1-39(46-37(49)8-9-38(50)51,12-10-35(47)43-15-19-55-23-22-54-18-14-42)13-11-36(48)44-16-20-56-24-25-57-21-17-45-59(52,53)30-4-2-29(3-5-30)58-34-7-6-31-32(34)26-28(40)27-33(31)41/h2-5,26-27,34,45H,6-25,42H2,1H3,(H,43,47)(H,44,48)(H,46,49)(H,50,51)/t34-,39?/m1/s1.
What are the key properties of 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid?
4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid has a molecular weight of 890.88 g/mol, XLogP of 2.90, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-7-[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-methyl-1,7-dioxoheptan-4-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 139299113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).