1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea

C56H66Cl2N10O10S2 — CID 166967743

About 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea

1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea (PubChem CID 166967743) has the molecular formula C56H66Cl2N10O10S2 and a molecular weight of 1174.24 g/mol. Its IUPAC name is 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea.

Molecular Properties

• Compound Name: 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea
• PubChem CID: 166967743
• Molecular Formula: C56H66Cl2N10O10S2
• Molecular Weight: 1174.24 g/mol
• Exact Mass: 1172.38
• IUPAC Name: 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea
• SMILES: N#Cc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)NC2CCN(C(=O)CCCNC(=O)NCCCCNC(=O)NCCCC(=O)N3CCC(NS(=O)(=O)c4ccc(O[C@@H]5CCc6c(C#N)cc(Cl)cc65)cc4)CC3)CC2)cc1
• InChI: InChI=1S/C56H66Cl2N10O10S2/c57-39-31-37(35-59)47-15-17-51(49(47)33-39)77-43-7-11-45(12-8-43)79(73,74)65-41-19-27-67(28-20-41)53(69)5-3-25-63-55(71)61-23-1-2-24-62-56(72)64-26-4-6-54(70)68-29-21-42(22-30-68)66-80(75,76)46-13-9-44(10-14-46)78-52-18-16-48-38(36-60)32-40(58)34-50(48)52/h7-14,31-34,41-42,51-52,65-66H,1-6,15-30H2,(H2,61,63,71)(H2,62,64,72)/t51-,52-/m1/s1
• InChIKey: BTKGNJNVDGMZHL-YWSWRHJRSA-N
• XLogP: 7.05
• TPSA: 281.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1174.24
LogP ≤ 5	7.05
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-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea?

The IUPAC name of 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea (CID 166967743) is 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea.

What is the SMILES notation for 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea?

The canonical SMILES for 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea is N#Cc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)NC2CCN(C(=O)CCCNC(=O)NCCCCNC(=O)NCCCC(=O)N3CCC(NS(=O)(=O)c4ccc(O[C@@H]5CCc6c(C#N)cc(Cl)cc65)cc4)CC3)CC2)cc1.

What is the InChIKey of 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea?

The InChIKey is BTKGNJNVDGMZHL-YWSWRHJRSA-N. The full InChI is InChI=1S/C56H66Cl2N10O10S2/c57-39-31-37(35-59)47-15-17-51(49(47)33-39)77-43-7-11-45(12-8-43)79(73,74)65-41-19-27-67(28-20-41)53(69)5-3-25-63-55(71)61-23-1-2-24-62-56(72)64-26-4-6-54(70)68-29-21-42(22-30-68)66-80(75,76)46-13-9-44(10-14-46)78-52-18-16-48-38(36-60)32-40(58)34-50(48)52/h7-14,31-34,41-42,51-52,65-66H,1-6,15-30H2,(H2,61,63,71)(H2,62,64,72)/t51-,52-/m1/s1.

What are the key properties of 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea?

1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea has a molecular weight of 1174.24 g/mol, XLogP of 7.05, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea is sourced from PubChem (CID 166967743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).