1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea

C45H63Cl2F2N9O9S2 — CID 175783470

About 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea

1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea (PubChem CID 175783470) has the molecular formula C45H63Cl2F2N9O9S2 and a molecular weight of 1047.09 g/mol. Its IUPAC name is 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea
• PubChem CID: 175783470
• Molecular Formula: C45H63Cl2F2N9O9S2
• Molecular Weight: 1047.09 g/mol
• Exact Mass: 1045.35
• IUPAC Name: 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea
• SMILES: CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)N[C@@H]2CCN(CCOCCNC(=O)NCCCCNC(=O)NCCOCCN3CC[C@@H](NS(=O)(=O)c4cccc(F)c4)C3)C2)cc1F
• InChI: InChI=1S/C45H63Cl2F2N9O9S2/c1-56(2)41-28-37-38(24-31(46)25-39(37)47)43(41)67-42-9-8-36(27-40(42)49)69(63,64)55-34-11-17-58(30-34)19-23-66-21-15-53-45(60)51-13-4-3-12-50-44(59)52-14-20-65-22-18-57-16-10-33(29-57)54-68(61,62)35-7-5-6-32(48)26-35/h5-9,24-27,33-34,41,43,54-55H,3-4,10-23,28-30H2,1-2H3,(H2,50,52,59)(H2,51,53,60)/t33-,34-,41+,43+/m1/s1
• InChIKey: QWYVYHWDNQSOLT-FXPANNNGSA-N
• XLogP: 3.70
• TPSA: 212.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.09
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The IUPAC name of 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea (CID 175783470) is 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea.

What is the SMILES notation for 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The canonical SMILES for 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea is CN(C)[C@H]1Cc2c(Cl)cc(Cl)cc2[C@@H]1Oc1ccc(S(=O)(=O)N[C@@H]2CCN(CCOCCNC(=O)NCCCCNC(=O)NCCOCCN3CC[C@@H](NS(=O)(=O)c4cccc(F)c4)C3)C2)cc1F.

What is the InChIKey of 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

The InChIKey is QWYVYHWDNQSOLT-FXPANNNGSA-N. The full InChI is InChI=1S/C45H63Cl2F2N9O9S2/c1-56(2)41-28-37-38(24-31(46)25-39(37)47)43(41)67-42-9-8-36(27-40(42)49)69(63,64)55-34-11-17-58(30-34)19-23-66-21-15-53-45(60)51-13-4-3-12-50-44(59)52-14-20-65-22-18-57-16-10-33(29-57)54-68(61,62)35-7-5-6-32(48)26-35/h5-9,24-27,33-34,41,43,54-55H,3-4,10-23,28-30H2,1-2H3,(H2,50,52,59)(H2,51,53,60)/t33-,34-,41+,43+/m1/s1.

What are the key properties of 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea?

1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea has a molecular weight of 1047.09 g/mol, XLogP of 3.70, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(3R)-3-[[4-[[(1S,2S)-4,6-dichloro-2-(dimethylamino)-2,3-dihydro-1H-inden-1-yl]oxy]-3-fluorophenyl]sulfonylamino]pyrrolidin-1-yl]ethoxy]ethyl]-3-[4-[2-[2-[(3R)-3-[(3-fluorophenyl)sulfonylamino]pyrrolidin-1-yl]ethoxy]ethylcarbamoylamino]butyl]urea is sourced from PubChem (CID 175783470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).