2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid

C80H104Cl6N10O19S3 — CID 156523909

About 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid

2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid (PubChem CID 156523909) has the molecular formula C80H104Cl6N10O19S3 and a molecular weight of 1818.68 g/mol. Its IUPAC name is 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid
• PubChem CID: 156523909
• Molecular Formula: C80H104Cl6N10O19S3
• Molecular Weight: 1818.68 g/mol
• Exact Mass: 1814.48
• IUPAC Name: 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)COCC(=O)O)c2)C1
• InChI: InChI=1S/C80H104Cl6N10O19S3/c1-94-46-66(63-40-57(81)43-72(84)69(63)49-94)54-7-4-10-60(37-54)116(103,104)90-22-28-112-34-31-109-25-19-87-75(97)13-16-80(93-78(100)52-115-53-79(101)102,17-14-76(98)88-20-26-110-32-35-113-29-23-91-117(105,106)61-11-5-8-55(38-61)67-47-95(2)50-70-64(67)41-58(82)44-73(70)85)18-15-77(99)89-21-27-111-33-36-114-30-24-92-118(107,108)62-12-6-9-56(39-62)68-48-96(3)51-71-65(68)42-59(83)45-74(71)86/h4-12,37-45,66-68,75,87,90-92,97H,13-36,46-53H2,1-3H3,(H,88,98)(H,89,99)(H,93,100)(H,101,102)/t66-,67-,68-,75?/m0/s1
• InChIKey: JJOQFXLGRKZDGB-KFYUAACMSA-N
• XLogP: 8.11
• TPSA: 369.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 51
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1818.68
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid?

The IUPAC name of 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid (CID 156523909) is 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid.

What is the SMILES notation for 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid?

The canonical SMILES for 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)COCC(=O)O)c2)C1.

What is the InChIKey of 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid?

The InChIKey is JJOQFXLGRKZDGB-KFYUAACMSA-N. The full InChI is InChI=1S/C80H104Cl6N10O19S3/c1-94-46-66(63-40-57(81)43-72(84)69(63)49-94)54-7-4-10-60(37-54)116(103,104)90-22-28-112-34-31-109-25-19-87-75(97)13-16-80(93-78(100)52-115-53-79(101)102,17-14-76(98)88-20-26-110-32-35-113-29-23-91-117(105,106)61-11-5-8-55(38-61)67-47-95(2)50-70-64(67)41-58(82)44-73(70)85)18-15-77(99)89-21-27-111-33-36-114-30-24-92-118(107,108)62-12-6-9-56(39-62)68-48-96(3)51-71-65(68)42-59(83)45-74(71)86/h4-12,37-45,66-68,75,87,90-92,97H,13-36,46-53H2,1-3H3,(H,88,98)(H,89,99)(H,93,100)(H,101,102)/t66-,67-,68-,75?/m0/s1.

What are the key properties of 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid?

2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid has a molecular weight of 1818.68 g/mol, XLogP of 8.11, 51 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[1,7-bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1-hydroxy-7-oxoheptan-4-yl]amino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 156523909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).