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

C77H99Cl6N11O16S3 — CID 123278240

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

4-(carbamoylamino)-N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide (PubChem CID 123278240) has the molecular formula C77H99Cl6N11O16S3 and a molecular weight of 1743.62 g/mol. Its IUPAC name is 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide.

Molecular Properties

• Compound Name: 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
• PubChem CID: 123278240
• Molecular Formula: C77H99Cl6N11O16S3
• Molecular Weight: 1743.62 g/mol
• Exact Mass: 1739.46
• IUPAC Name: 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(N)=O)c2)C1
• InChI: InChI=1S/C77H99Cl6N11O16S3/c1-92-46-64(61-40-55(78)43-70(81)67(61)49-92)52-7-4-10-58(37-52)111(99,100)88-22-28-108-34-31-105-25-19-85-73(95)13-16-77(91-76(84)98,17-14-74(96)86-20-26-106-32-35-109-29-23-89-112(101,102)59-11-5-8-53(38-59)65-47-93(2)50-68-62(65)41-56(79)44-71(68)82)18-15-75(97)87-21-27-107-33-36-110-30-24-90-113(103,104)60-12-6-9-54(39-60)66-48-94(3)51-69-63(66)42-57(80)45-72(69)83/h4-12,37-45,64-66,88-90H,13-36,46-51H2,1-3H3,(H,85,95)(H,86,96)(H,87,97)(H3,84,91,98)
• InChIKey: FGAJHTMHNMVUCQ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 346.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1743.62
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide (CID 123278240) is 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide.

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

The canonical SMILES for 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)CCC(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCC(=O)NCCOCCOCCNS(=O)(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC(N)=O)c2)C1.

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

The InChIKey is FGAJHTMHNMVUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H99Cl6N11O16S3/c1-92-46-64(61-40-55(78)43-70(81)67(61)49-92)52-7-4-10-58(37-52)111(99,100)88-22-28-108-34-31-105-25-19-85-73(95)13-16-77(91-76(84)98,17-14-74(96)86-20-26-106-32-35-109-29-23-89-112(101,102)59-11-5-8-53(38-59)65-47-93(2)50-68-62(65)41-56(79)44-71(68)82)18-15-75(97)87-21-27-107-33-36-110-30-24-90-113(103,104)60-12-6-9-54(39-60)66-48-94(3)51-69-63(66)42-57(80)45-72(69)83/h4-12,37-45,64-66,88-90H,13-36,46-51H2,1-3H3,(H,85,95)(H,86,96)(H,87,97)(H3,84,91,98).

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

4-(carbamoylamino)-N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide has a molecular weight of 1743.62 g/mol, XLogP of 8.77, 46 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(carbamoylamino)-N,N'-bis[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfonylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]heptanediamide is sourced from PubChem (CID 123278240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).