[N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea

C52H72Cl4N12O10S2 — CID 167206354

About [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea

[N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea (PubChem CID 167206354) has the molecular formula C52H72Cl4N12O10S2 and a molecular weight of 1231.17 g/mol. Its IUPAC name is [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea.

Molecular Properties

• Compound Name: [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea
• PubChem CID: 167206354
• Molecular Formula: C52H72Cl4N12O10S2
• Molecular Weight: 1231.17 g/mol
• Exact Mass: 1228.37
• IUPAC Name: [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCN/C(=N\CCCC/N=C(/NCCOCCOCCNS(=O)(=O)C3=CC=CC([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)C3)NC(N)=O)NC(N)=O)c2)C1
• InChI: InChI=1S/C52H72Cl4N12O10S2/c1-67-31-43(41-27-37(53)29-47(55)45(41)33-67)35-7-5-9-39(25-35)79(71,72)63-15-19-77-23-21-75-17-13-61-51(65-49(57)69)59-11-3-4-12-60-52(66-50(58)70)62-14-18-76-22-24-78-20-16-64-80(73,74)40-10-6-8-36(26-40)44-32-68(2)34-46-42(44)28-38(54)30-48(46)56/h5-10,25,27-30,36,43-44,63-64H,3-4,11-24,26,31-34H2,1-2H3,(H4,57,59,61,65,69)(H4,58,60,62,66,70)/t36?,43-,44-/m0/s1
• InChIKey: SPQPBIDLNUYXCO-VAUSMZMNSA-N
• XLogP: 4.84
• TPSA: 294.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.17
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea?

The IUPAC name of [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea (CID 167206354) is [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea.

What is the SMILES notation for [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea?

The canonical SMILES for [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCN/C(=N\CCCC/N=C(/NCCOCCOCCNS(=O)(=O)C3=CC=CC([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)C3)NC(N)=O)NC(N)=O)c2)C1.

What is the InChIKey of [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea?

The InChIKey is SPQPBIDLNUYXCO-VAUSMZMNSA-N. The full InChI is InChI=1S/C52H72Cl4N12O10S2/c1-67-31-43(41-27-37(53)29-47(55)45(41)33-67)35-7-5-9-39(25-35)79(71,72)63-15-19-77-23-21-75-17-13-61-51(65-49(57)69)59-11-3-4-12-60-52(66-50(58)70)62-14-18-76-22-24-78-20-16-64-80(73,74)40-10-6-8-36(26-40)44-32-68(2)34-46-42(44)28-38(54)30-48(46)56/h5-10,25,27-30,36,43-44,63-64H,3-4,11-24,26,31-34H2,1-2H3,(H4,57,59,61,65,69)(H4,58,60,62,66,70)/t36?,43-,44-/m0/s1.

What are the key properties of [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea?

[N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea has a molecular weight of 1231.17 g/mol, XLogP of 4.84, 29 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[4-[[(carbamoylamino)-[2-[2-[2-[[5-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]cyclohexa-1,3-dien-1-yl]sulfonylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-N-[2-[2-[2-[[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]carbamimidoyl]urea is sourced from PubChem (CID 167206354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).