N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide

C73H108Cl4N8O16S2 — CID 139417174

About N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide

N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide (PubChem CID 139417174) has the molecular formula C73H108Cl4N8O16S2 and a molecular weight of 1559.65 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide
• PubChem CID: 139417174
• Molecular Formula: C73H108Cl4N8O16S2
• Molecular Weight: 1559.65 g/mol
• Exact Mass: 1556.61
• IUPAC Name: N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide
• SMILES: CCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCO)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1
• InChI: InChI=1S/C73H108Cl4N8O16S2/c1-4-5-6-7-8-9-10-11-18-72(90)83-73(22-19-69(87)78-25-31-95-36-30-86,23-20-70(88)79-26-32-96-37-41-100-43-39-98-34-28-81-102(91,92)59-16-12-14-55(45-59)63-51-84(2)53-65-61(63)47-57(74)49-67(65)76)24-21-71(89)80-27-33-97-38-42-101-44-40-99-35-29-82-103(93,94)60-17-13-15-56(46-60)64-52-85(3)54-66-62(64)48-58(75)50-68(66)77/h12-17,45-50,63-64,81-82,86H,4-11,18-44,51-54H2,1-3H3,(H,78,87)(H,79,88)(H,80,89)(H,83,90)/t63-,64-/m0/s1
• InChIKey: QGPFLTZJJPRXAJ-VKOZLBNWSA-N
• XLogP: 8.90
• TPSA: 300.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 54
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1559.65
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide?

The IUPAC name of N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide (CID 139417174) is N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide.

What is the SMILES notation for N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide?

The canonical SMILES for N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide is CCCCCCCCCCC(=O)NC(CCC(=O)NCCOCCO)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1)CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc32)c1.

What is the InChIKey of N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide?

The InChIKey is QGPFLTZJJPRXAJ-VKOZLBNWSA-N. The full InChI is InChI=1S/C73H108Cl4N8O16S2/c1-4-5-6-7-8-9-10-11-18-72(90)83-73(22-19-69(87)78-25-31-95-36-30-86,23-20-70(88)79-26-32-96-37-41-100-43-39-98-34-28-81-102(91,92)59-16-12-14-55(45-59)63-51-84(2)53-65-61(63)47-57(74)49-67(65)76)24-21-71(89)80-27-33-97-38-42-101-44-40-99-35-29-82-103(93,94)60-17-13-15-56(46-60)64-52-85(3)54-66-62(64)48-58(75)50-68(66)77/h12-17,45-50,63-64,81-82,86H,4-11,18-44,51-54H2,1-3H3,(H,78,87)(H,79,88)(H,80,89)(H,83,90)/t63-,64-/m0/s1.

What are the key properties of N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide?

N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide has a molecular weight of 1559.65 g/mol, XLogP of 8.90, 54 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-N'-[2-(2-hydroxyethoxy)ethyl]-4-(undecanoylamino)heptanediamide is sourced from PubChem (CID 139417174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).