3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C79H135N5O30S — CID 155406942

IUPAC3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCCN(CCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C1=Cc2ccc(-c3cccc(SN4CC(CO)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C79H135N5O30S/c1-2-11-83(78(88)73-62-72-8-7-71(64-75(72)82-76(80)65-73)70-5-3-6-74(63-70)115-84-66-69(67-84)68-85)12-4-10-81-79(89)114-61-60-113-59-58-112-57-56-111-55-54-110-53-52-109-51-50-108-49-48-107-47-46-106-45-44-105-43-42-104-41-40-103-39-38-102-37-36-101-35-34-100-33-32-99-31-30-98-29-28-97-27-26-96-25-24-95-23-22-94-21-20-93-19-18-92-17-16-91-15-14-90-13-9-77(86)87/h3,5-8,62-64,69,85H,2,4,9-61,65-68H2,1H3,(H2,80,82)(H,81,89)(H,86,87)
InChIKeyXXMGZEBOPLJZBM-UHFFFAOYSA-N
MW1667.02 g/mol
LogP4.29
Rot. Bonds86

About 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 155406942) has the molecular formula C79H135N5O30S and a molecular weight of 1667.02 g/mol. Its IUPAC name is 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID155406942
Molecular FormulaC79H135N5O30S
Molecular Weight1667.02 g/mol
Exact Mass1665.89
IUPAC Name3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCCN(CCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C1=Cc2ccc(-c3cccc(SN4CC(CO)C4)c3)cc2N=C(N)C1
InChIInChI=1S/C79H135N5O30S/c1-2-11-83(78(88)73-62-72-8-7-71(64-75(72)82-76(80)65-73)70-5-3-6-74(63-70)115-84-66-69(67-84)68-85)12-4-10-81-79(89)114-61-60-113-59-58-112-57-56-111-55-54-110-53-52-109-51-50-108-49-48-107-47-46-106-45-44-105-43-42-104-41-40-103-39-38-102-37-36-101-35-34-100-33-32-99-31-30-98-29-28-97-27-26-96-25-24-95-23-22-94-21-20-93-19-18-92-17-16-91-15-14-90-13-9-77(86)87/h3,5-8,62-64,69,85H,2,4,9-61,65-68H2,1H3,(H2,80,82)(H,81,89)(H,86,87)
InChIKeyXXMGZEBOPLJZBM-UHFFFAOYSA-N
XLogP4.29
TPSA379.31 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds86
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001667.02
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 137426845
tert-butyl N-[3-[[2-amino-8-[3-[3-[[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate
CID 167111281
(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]propanoate
CID 155652820
2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-N-[3-(methylamino)propyl]-N-propyl-3H-1-benzazepine-4-carboxamide
CID 155385890
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-amino-3H-1-benzazepine-4-carbonyl)-propylamino]oxyethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 171729731
3-[4-[2-amino-4-(dipropylcarbamoyl)-3H-1-benzazepin-8-yl]phenyl]propanoic acid
CID 90348231
3-[[2-amino-8-[3-[3-[[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamic acid
CID 174188563
3-[(2-amino-8-pyrimidin-5-yl-3H-1-benzazepine-4-carbonyl)-propylamino]propylcarbamic acid
CID 174186549
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[N'-[[4-[[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]methyl]phenyl]methyl]-N-(3-cyanophenyl)carbamimidoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 155385772
3-[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-[[1-[3-[2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-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]ethoxy]propanoic acid;tert-butyl N-[3-[[2-amino-8-[3-[3-(aminomethyl)azetidin-1-yl]sulfonylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propyl]carbamate;3-[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-(2,5-dioxopyrrolidin-1-yl)oxy-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]ethoxy]propanoic acid;ethane;(2,3,5,6-tetrafluorophenyl) 3-[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-[[1-[3-[2-amino-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-propylcarbamoyl]-3H-1-benzazepin-8-yl]phenyl]sulfonylazetidin-3-yl]methylamino]-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]ethoxy]propanoate
CID 158861988
2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetic acid;benzyl benzoate
CID 158838903
benzyl 2-[4-[2-amino-4-[3-hydroxypropyl(propyl)carbamoyl]-3H-1-benzazepin-8-yl]phenyl]acetate
CID 50943618

Frequently Asked Questions

What is the IUPAC name of 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 155406942) is 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCCN(CCCNC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)C1=Cc2ccc(-c3cccc(SN4CC(CO)C4)c3)cc2N=C(N)C1.
What is the InChIKey of 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is XXMGZEBOPLJZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H135N5O30S/c1-2-11-83(78(88)73-62-72-8-7-71(64-75(72)82-76(80)65-73)70-5-3-6-74(63-70)115-84-66-69(67-84)68-85)12-4-10-81-79(89)114-61-60-113-59-58-112-57-56-111-55-54-110-53-52-109-51-50-108-49-48-107-47-46-106-45-44-105-43-42-104-41-40-103-39-38-102-37-36-101-35-34-100-33-32-99-31-30-98-29-28-97-27-26-96-25-24-95-23-22-94-21-20-93-19-18-92-17-16-91-15-14-90-13-9-77(86)87/h3,5-8,62-64,69,85H,2,4,9-61,65-68H2,1H3,(H2,80,82)(H,81,89)(H,86,87).
What are the key properties of 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1667.02 g/mol, XLogP of 4.29, 86 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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-[[2-amino-8-[3-[3-(hydroxymethyl)azetidin-1-yl]sulfanylphenyl]-3H-1-benzazepine-4-carbonyl]-propylamino]propylcarbamoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 155406942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).