4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide

C81H107Cl6N11O19S3 — CID 118452202

About 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide

4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide (PubChem CID 118452202) has the molecular formula C81H107Cl6N11O19S3 and a molecular weight of 1847.72 g/mol. Its IUPAC name is 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide.

Molecular Properties

• Compound Name: 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide
• PubChem CID: 118452202
• Molecular Formula: C81H107Cl6N11O19S3
• Molecular Weight: 1847.72 g/mol
• Exact Mass: 1843.50
• IUPAC Name: 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(N)=O)(CCC(=O)N(CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)NC(CO)(CO)CO)c2)C1
• InChI: InChI=1S/C81H107Cl6N11O19S3/c1-95-46-67(64-40-58(82)43-73(85)70(64)49-95)55-7-4-10-61(37-55)118(106,107)90-20-26-113-32-31-112-25-19-89-77(103)14-17-80(16-13-76(88)102,93-79(105)94-81(52-99,53-100)54-101)18-15-78(104)98(23-29-116-35-33-114-27-21-91-119(108,109)62-11-5-8-56(38-62)68-47-96(2)50-71-65(68)41-59(83)44-74(71)86)24-30-117-36-34-115-28-22-92-120(110,111)63-12-6-9-57(39-63)69-48-97(3)51-72-66(69)42-60(84)45-75(72)87/h4-12,37-45,67-69,90-92,99-101H,13-36,46-54H2,1-3H3,(H2,88,102)(H,89,103)(H2,93,94,105)/t67-,68-,69-,80?/m0/s1
• InChIKey: NGOYVWOANMGHSS-CHZKVEBYSA-N
• XLogP: 7.20
• TPSA: 397.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 50
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1847.72
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide?

The IUPAC name of 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide (CID 118452202) is 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide.

What is the SMILES notation for 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide?

The canonical SMILES for 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(N)=O)(CCC(=O)N(CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)CCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(=O)NC(CO)(CO)CO)c2)C1.

What is the InChIKey of 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide?

The InChIKey is NGOYVWOANMGHSS-CHZKVEBYSA-N. The full InChI is InChI=1S/C81H107Cl6N11O19S3/c1-95-46-67(64-40-58(82)43-73(85)70(64)49-95)55-7-4-10-61(37-55)118(106,107)90-20-26-113-32-31-112-25-19-89-77(103)14-17-80(16-13-76(88)102,93-79(105)94-81(52-99,53-100)54-101)18-15-78(104)98(23-29-116-35-33-114-27-21-91-119(108,109)62-11-5-8-56(38-62)68-47-96(2)50-71-65(68)41-59(83)44-74(71)86)24-30-117-36-34-115-28-22-92-120(110,111)63-12-6-9-57(39-63)69-48-97(3)51-72-66(69)42-60(84)45-75(72)87/h4-12,37-45,67-69,90-92,99-101H,13-36,46-54H2,1-3H3,(H2,88,102)(H,89,103)(H2,93,94,105)/t67-,68-,69-,80?/m0/s1.

What are the key properties of 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide?

4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide has a molecular weight of 1847.72 g/mol, XLogP of 7.20, 50 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[bis[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]amino]-3-oxopropyl]-N'-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoylamino]heptanediamide is sourced from PubChem (CID 118452202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).