N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide

C45H72ClN7O10S — CID 130239292

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide (PubChem CID 130239292) has the molecular formula C45H72ClN7O10S and a molecular weight of 938.63 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide
• PubChem CID: 130239292
• Molecular Formula: C45H72ClN7O10S
• Molecular Weight: 938.63 g/mol
• Exact Mass: 937.47
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide
• SMILES: CC(=O)CCC(CCC(=O)NCCOCCOCCN)(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(C)cc32)c1)NC(=O)CN(C)C
• InChI: InChI=1S/C45H72ClN7O10S/c1-34-28-38-39(31-52(5)32-40(38)41(46)29-34)36-8-7-9-37(30-36)64(58,59)49-18-22-62-26-27-63-23-19-53(6)44(57)12-15-45(13-10-35(2)54,50-43(56)33-51(3)4)14-11-42(55)48-17-21-61-25-24-60-20-16-47/h7-9,28-30,39,49H,10-27,31-33,47H2,1-6H3,(H,48,55)(H,50,56)/t39-,45?/m0/s1
• InChIKey: VXQBEWMQVLHYOV-PWLYXOBOSA-N
• XLogP: 2.45
• TPSA: 211.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.63
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide (CID 130239292) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide is CC(=O)CCC(CCC(=O)NCCOCCOCCN)(CCC(=O)N(C)CCOCCOCCNS(=O)(=O)c1cccc([C@@H]2CN(C)Cc3c(Cl)cc(C)cc32)c1)NC(=O)CN(C)C.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide?

The InChIKey is VXQBEWMQVLHYOV-PWLYXOBOSA-N. The full InChI is InChI=1S/C45H72ClN7O10S/c1-34-28-38-39(31-52(5)32-40(38)41(46)29-34)36-8-7-9-37(30-36)64(58,59)49-18-22-62-26-27-63-23-19-53(6)44(57)12-15-45(13-10-35(2)54,50-43(56)33-51(3)4)14-11-42(55)48-17-21-61-25-24-60-20-16-47/h7-9,28-30,39,49H,10-27,31-33,47H2,1-6H3,(H,48,55)(H,50,56)/t39-,45?/m0/s1.

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide has a molecular weight of 938.63 g/mol, XLogP of 2.45, 32 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-N'-[2-[2-[2-[[3-[(4S)-8-chloro-2,6-dimethyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-4-[[2-(dimethylamino)acetyl]amino]-N'-methyl-4-(3-oxobutyl)heptanediamide is sourced from PubChem (CID 130239292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).