4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

C85H144Cl2N4O32 — CID 123838323

IUPAC4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(CCc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCCC1CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)O
InChIInChI=1S/C85H144Cl2N4O32/c1-85(2,3)123-84(98)77(17-14-71-12-15-73(16-13-71)90-83(97)81-75(86)10-5-11-76(81)87)91-82(96)74-9-4-7-72(74)8-6-21-88-79(93)20-23-99-25-27-101-29-31-103-33-35-105-37-39-107-41-43-109-45-47-111-49-51-113-53-55-115-57-59-117-61-63-119-65-67-121-69-70-122-68-66-120-64-62-118-60-58-116-56-54-114-52-50-112-48-46-110-44-42-108-40-38-106-36-34-104-32-30-102-28-26-100-24-22-89-78(92)18-19-80(94)95/h5,10-13,15-16,72,74,77H,4,6-9,14,17-70H2,1-3H3,(H,88,93)(H,89,92)(H,90,97)(H,91,96)(H,94,95)
InChIKeyUSCXIJTUWOBXLW-UHFFFAOYSA-N
MW1804.99 g/mol
LogP6.09
Rot. Bonds90

About 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid

4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 123838323) has the molecular formula C85H144Cl2N4O32 and a molecular weight of 1804.99 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
PubChem CID123838323
Molecular FormulaC85H144Cl2N4O32
Molecular Weight1804.99 g/mol
Exact Mass1802.91
IUPAC Name4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)C(CCc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCCC1CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)O
InChIInChI=1S/C85H144Cl2N4O32/c1-85(2,3)123-84(98)77(17-14-71-12-15-73(16-13-71)90-83(97)81-75(86)10-5-11-76(81)87)91-82(96)74-9-4-7-72(74)8-6-21-88-79(93)20-23-99-25-27-101-29-31-103-33-35-105-37-39-107-41-43-109-45-47-111-49-51-113-53-55-115-57-59-117-61-63-119-65-67-121-69-70-122-68-66-120-64-62-118-60-58-116-56-54-114-52-50-112-48-46-110-44-42-108-40-38-106-36-34-104-32-30-102-28-26-100-24-22-89-78(92)18-19-80(94)95/h5,10-13,15-16,72,74,77H,4,6-9,14,17-70H2,1-3H3,(H,88,93)(H,89,92)(H,90,97)(H,91,96)(H,94,95)
InChIKeyUSCXIJTUWOBXLW-UHFFFAOYSA-N
XLogP6.09
TPSA401.52 Ų
H-Bond Donors5
H-Bond Acceptors31
Rotatable Bonds90
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001804.99
LogP ≤ 56.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid (CID 123838323) is 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is CC(C)(C)OC(=O)C(CCc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CCCC1CCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
The InChIKey is USCXIJTUWOBXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H144Cl2N4O32/c1-85(2,3)123-84(98)77(17-14-71-12-15-73(16-13-71)90-83(97)81-75(86)10-5-11-76(81)87)91-82(96)74-9-4-7-72(74)8-6-21-88-79(93)20-23-99-25-27-101-29-31-103-33-35-105-37-39-107-41-43-109-45-47-111-49-51-113-53-55-115-57-59-117-61-63-119-65-67-121-69-70-122-68-66-120-64-62-118-60-58-116-56-54-114-52-50-112-48-46-110-44-42-108-40-38-106-36-34-104-32-30-102-28-26-100-24-22-89-78(92)18-19-80(94)95/h5,10-13,15-16,72,74,77H,4,6-9,14,17-70H2,1-3H3,(H,88,93)(H,89,92)(H,90,97)(H,91,96)(H,94,95).
What are the key properties of 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid?
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 1804.99 g/mol, XLogP of 6.09, 90 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[2-[[4-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]cyclopentyl]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 123838323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).