1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea

C46H60ClN11O9S2 — CID 162445265

About 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea

1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea (PubChem CID 162445265) has the molecular formula C46H60ClN11O9S2 and a molecular weight of 1010.64 g/mol. Its IUPAC name is 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea
• PubChem CID: 162445265
• Molecular Formula: C46H60ClN11O9S2
• Molecular Weight: 1010.64 g/mol
• Exact Mass: 1009.37
• IUPAC Name: 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea
• SMILES: C[C@H](NC(=O)NCCCCNC(=O)N[C@@H](C)C(=O)N1CC[C@@H](c2ccccc2S(N)(=O)=O)C1)C(=O)N1CC[C@H](NS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(C#N)c4C[C@@H]3N3CCNCC3)cc2)C1
• InChI: InChI=1S/C46H60ClN11O9S2/c1-29(43(59)57-19-13-31(27-57)37-7-3-4-8-41(37)68(49,63)64)53-45(61)51-15-5-6-16-52-46(62)54-30(2)44(60)58-20-14-34(28-58)55-69(65,66)36-11-9-35(10-12-36)67-42-39-24-33(47)23-32(26-48)38(39)25-40(42)56-21-17-50-18-22-56/h3-4,7-12,23-24,29-31,34,40,42,50,55H,5-6,13-22,25,27-28H2,1-2H3,(H2,49,63,64)(H2,51,53,61)(H2,52,54,62)/t29-,30-,31+,34-,40-,42-/m0/s1
• InChIKey: LIYXJVMEJAEBID-KBAMPKSWSA-N
• XLogP: 1.86
• TPSA: 277.50 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1010.64
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	7
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-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea?

The IUPAC name of 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea (CID 162445265) is 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea.

What is the SMILES notation for 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea?

The canonical SMILES for 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea is C[C@H](NC(=O)NCCCCNC(=O)N[C@@H](C)C(=O)N1CC[C@@H](c2ccccc2S(N)(=O)=O)C1)C(=O)N1CC[C@H](NS(=O)(=O)c2ccc(O[C@H]3c4cc(Cl)cc(C#N)c4C[C@@H]3N3CCNCC3)cc2)C1.

What is the InChIKey of 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea?

The InChIKey is LIYXJVMEJAEBID-KBAMPKSWSA-N. The full InChI is InChI=1S/C46H60ClN11O9S2/c1-29(43(59)57-19-13-31(27-57)37-7-3-4-8-41(37)68(49,63)64)53-45(61)51-15-5-6-16-52-46(62)54-30(2)44(60)58-20-14-34(28-58)55-69(65,66)36-11-9-35(10-12-36)67-42-39-24-33(47)23-32(26-48)38(39)25-40(42)56-21-17-50-18-22-56/h3-4,7-12,23-24,29-31,34,40,42,50,55H,5-6,13-22,25,27-28H2,1-2H3,(H2,49,63,64)(H2,51,53,61)(H2,52,54,62)/t29-,30-,31+,34-,40-,42-/m0/s1.

What are the key properties of 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea?

1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea has a molecular weight of 1010.64 g/mol, XLogP of 1.86, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(3S)-3-[[4-[[(1S,2S)-6-chloro-4-cyano-2-piperazin-1-yl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-[4-[[(2S)-1-oxo-1-[(3S)-3-(2-sulfamoylphenyl)pyrrolidin-1-yl]propan-2-yl]carbamoylamino]butyl]urea is sourced from PubChem (CID 162445265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).