(2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid

C87H115Cl6N11O23S3 — CID 73438537

About (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid

(2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid (PubChem CID 73438537) has the molecular formula C87H115Cl6N11O23S3 and a molecular weight of 1991.85 g/mol. Its IUPAC name is (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid
• PubChem CID: 73438537
• Molecular Formula: C87H115Cl6N11O23S3
• Molecular Weight: 1991.85 g/mol
• Exact Mass: 1987.55
• IUPAC Name: (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)N[C@@H](CC(=O)O)C(=O)O)c2)C1
• InChI: InChI=1S/C87H115Cl6N11O23S3/c1-102-53-71(68-46-62(88)49-77(91)74(68)56-102)59-7-4-10-65(43-59)128(113,114)97-22-28-122-34-40-125-37-31-119-25-19-94-81(105)13-16-87(101-86(112)100-80(85(110)111)52-84(108)109,17-14-82(106)95-20-26-120-32-38-126-41-35-123-29-23-98-129(115,116)66-11-5-8-60(44-66)72-54-103(2)57-75-69(72)47-63(89)50-78(75)92)18-15-83(107)96-21-27-121-33-39-127-42-36-124-30-24-99-130(117,118)67-12-6-9-61(45-67)73-55-104(3)58-76-70(73)48-64(90)51-79(76)93/h4-12,43-51,71-73,80,97-99H,13-42,52-58H2,1-3H3,(H,94,105)(H,95,106)(H,96,107)(H,108,109)(H,110,111)(H2,100,101,112)/t71-,72-,73-,80-/m0/s1
• InChIKey: PUHCQCCQMLVZRX-JRGQYEDNSA-N
• XLogP: 8.38
• TPSA: 434.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 59
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1991.85
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid?

The IUPAC name of (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid (CID 73438537) is (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid?

The canonical SMILES for (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)N[C@@H](CC(=O)O)C(=O)O)c2)C1.

What is the InChIKey of (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid?

The InChIKey is PUHCQCCQMLVZRX-JRGQYEDNSA-N. The full InChI is InChI=1S/C87H115Cl6N11O23S3/c1-102-53-71(68-46-62(88)49-77(91)74(68)56-102)59-7-4-10-65(43-59)128(113,114)97-22-28-122-34-40-125-37-31-119-25-19-94-81(105)13-16-87(101-86(112)100-80(85(110)111)52-84(108)109,17-14-82(106)95-20-26-120-32-38-126-41-35-123-29-23-98-129(115,116)66-11-5-8-60(44-66)72-54-103(2)57-75-69(72)47-63(89)50-78(75)92)18-15-83(107)96-21-27-121-33-39-127-42-36-124-30-24-99-130(117,118)67-12-6-9-61(45-67)73-55-104(3)58-76-70(73)48-64(90)51-79(76)93/h4-12,43-51,71-73,80,97-99H,13-42,52-58H2,1-3H3,(H,94,105)(H,95,106)(H,96,107)(H,108,109)(H,110,111)(H2,100,101,112)/t71-,72-,73-,80-/m0/s1.

What are the key properties of (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid?

(2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid has a molecular weight of 1991.85 g/mol, XLogP of 8.38, 59 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1,7-bis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-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]-1,7-dioxoheptan-4-yl]carbamoylamino]butanedioic acid is sourced from PubChem (CID 73438537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).