2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide

About 2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide

2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide (PubChem CID 118452199) has the molecular formula C112H152Cl8N18O22S4 and a molecular weight of 2514.44 g/mol. Its IUPAC name is 2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide.

Molecular Properties

Compound Name	2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide
PubChem CID	118452199
Molecular Formula	C112H152Cl8N18O22S4
Molecular Weight	2514.44 g/mol
Exact Mass	2508.77
IUPAC Name	2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide
SMILES	CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCC(CCCCCCCCC(N)=O)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(N)=O)c2)C1
InChI	InChI=1S/C112H152Cl8N18O22S4/c1-135-69-93(89-61-81(113)65-101(117)97(89)73-135)77-15-11-19-85(57-77)161(145,146)131-37-45-157-53-49-153-41-33-127-107(141)123-29-25-111(24-10-8-6-5-7-9-23-105(121)139,26-30-124-108(142)128-34-42-154-50-54-158-46-38-132-162(147,148)86-20-12-16-78(58-86)94-70-136(2)74-98-90(94)62-82(114)66-102(98)118)112(106(122)140,27-31-125-109(143)129-35-43-155-51-55-159-47-39-133-163(149,150)87-21-13-17-79(59-87)95-71-137(3)75-99-91(95)63-83(115)67-103(99)119)28-32-126-110(144)130-36-44-156-52-56-160-48-40-134-164(151,152)88-22-14-18-80(60-88)96-72-138(4)76-100-92(96)64-84(116)68-104(100)120/h11-22,57-68,93-96,131-134H,5-10,23-56,69-76H2,1-4H3,(H2,121,139)(H2,122,140)(H2,123,127,141)(H2,124,128,142)(H2,125,129,143)(H2,126,130,144)/t93-,94-,95-,96-/m0/s1
InChIKey	LSRGLJWGPNSZDE-MQULHFKFSA-N
XLogP	13.39
TPSA	522.18 Å²
H-Bond Donors	14
H-Bond Acceptors	26
Rotatable Bonds	71
Heavy Atoms	164
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2514.44
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide?

The IUPAC name of 2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide (CID 118452199) is 2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide.

What is the SMILES notation for 2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide?

The canonical SMILES for 2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCNC(=O)NCCC(CCCCCCCCC(N)=O)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)(CCNC(=O)NCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)C(N)=O)c2)C1.

What is the InChIKey of 2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide?

The InChIKey is LSRGLJWGPNSZDE-MQULHFKFSA-N. The full InChI is InChI=1S/C112H152Cl8N18O22S4/c1-135-69-93(89-61-81(113)65-101(117)97(89)73-135)77-15-11-19-85(57-77)161(145,146)131-37-45-157-53-49-153-41-33-127-107(141)123-29-25-111(24-10-8-6-5-7-9-23-105(121)139,26-30-124-108(142)128-34-42-154-50-54-158-46-38-132-162(147,148)86-20-12-16-78(58-86)94-70-136(2)74-98-90(94)62-82(114)66-102(98)118)112(106(122)140,27-31-125-109(143)129-35-43-155-51-55-159-47-39-133-163(149,150)87-21-13-17-79(59-87)95-71-137(3)75-99-91(95)63-83(115)67-103(99)119)28-32-126-110(144)130-36-44-156-52-56-160-48-40-134-164(151,152)88-22-14-18-80(60-88)96-72-138(4)76-100-92(96)64-84(116)68-104(100)120/h11-22,57-68,93-96,131-134H,5-10,23-56,69-76H2,1-4H3,(H2,121,139)(H2,122,140)(H2,123,127,141)(H2,124,128,142)(H2,125,129,143)(H2,126,130,144)/t93-,94-,95-,96-/m0/s1.

What are the key properties of 2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide?

2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide has a molecular weight of 2514.44 g/mol, XLogP of 13.39, 71 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3-tetrakis[2-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl]dodecanediamide is sourced from PubChem (CID 118452199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).