N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide

C56H66Cl2N10O10S2 — CID 166967875

IUPACN-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide
SMILESN#Cc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)N2CCC(NC(=O)CCCNC(=O)NCCCCNC(=O)NCCCC(=O)NC3CCN(S(=O)(=O)c4ccc(O[C@@H]5CCc6c(C#N)cc(Cl)cc65)cc4)CC3)CC2)cc1
InChIInChI=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)67-27-19-41(20-28-67)65-53(69)5-3-25-63-55(71)61-23-1-2-24-62-56(72)64-26-4-6-54(70)66-42-21-29-68(30-22-42)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/h7-14,31-34,41-42,51-52H,1-6,15-30H2,(H,65,69)(H,66,70)(H2,61,63,71)(H2,62,64,72)/t51-,52-/m1/s1
InChIKeyXPFXVSXBLWTWIE-YWSWRHJRSA-N
MW1174.24 g/mol
LogP7.05
Rot. Bonds23

About N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide

N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide (PubChem CID 166967875) has the molecular formula C56H66Cl2N10O10S2 and a molecular weight of 1174.24 g/mol. Its IUPAC name is N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide.

Molecular Properties

Compound NameN-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide
PubChem CID166967875
Molecular FormulaC56H66Cl2N10O10S2
Molecular Weight1174.24 g/mol
Exact Mass1172.38
IUPAC NameN-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide
SMILESN#Cc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)N2CCC(NC(=O)CCCNC(=O)NCCCCNC(=O)NCCCC(=O)NC3CCN(S(=O)(=O)c4ccc(O[C@@H]5CCc6c(C#N)cc(Cl)cc65)cc4)CC3)CC2)cc1
InChIInChI=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)67-27-19-41(20-28-67)65-53(69)5-3-25-63-55(71)61-23-1-2-24-62-56(72)64-26-4-6-54(70)66-42-21-29-68(30-22-42)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/h7-14,31-34,41-42,51-52H,1-6,15-30H2,(H,65,69)(H,66,70)(H2,61,63,71)(H2,62,64,72)/t51-,52-/m1/s1
InChIKeyXPFXVSXBLWTWIE-YWSWRHJRSA-N
XLogP7.05
TPSA281.26 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001174.24
LogP ≤ 57.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide with MolForge

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Related Compounds

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
1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-cyclohexylurea
CID 166967821
1-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-3-[4-[2-[2-[2-[[4-[[(1R)-6-chloro-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethylcarbamoylamino]butyl]urea
CID 166967749
1-[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]-3-[4-[[4-[4-[[4-[[(1S,2S)-6-chloro-4-cyano-2-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]piperidin-1-yl]-4-oxobutyl]carbamoylamino]butyl]urea
CID 153283895
4-(methylamino)-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]butanamide;hydrochloride
CID 119699481
3-(3-chloro-4-methylphenyl)-N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]propanamide
CID 24611977
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-[(2-phenylacetyl)amino]propanamide
CID 24611994
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-4-methylpentanamide
CID 25465668
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-ethoxybenzamide
CID 108560401
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108560467
tert-butyl N-[3-[[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108558915
(2R,3R)-N,N'-bis[2-[2-[2-[[4-[[(1R)-4,6-dichloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylamino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybutanediamide
CID 163788913

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide?
The IUPAC name of N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide (CID 166967875) is N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide.
What is the SMILES notation for N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide?
The canonical SMILES for N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide is N#Cc1cc(Cl)cc2c1CC[C@H]2Oc1ccc(S(=O)(=O)N2CCC(NC(=O)CCCNC(=O)NCCCCNC(=O)NCCCC(=O)NC3CCN(S(=O)(=O)c4ccc(O[C@@H]5CCc6c(C#N)cc(Cl)cc65)cc4)CC3)CC2)cc1.
What is the InChIKey of N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide?
The InChIKey is XPFXVSXBLWTWIE-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)67-27-19-41(20-28-67)65-53(69)5-3-25-63-55(71)61-23-1-2-24-62-56(72)64-26-4-6-54(70)66-42-21-29-68(30-22-42)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/h7-14,31-34,41-42,51-52H,1-6,15-30H2,(H,65,69)(H,66,70)(H2,61,63,71)(H2,62,64,72)/t51-,52-/m1/s1.
What are the key properties of N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide?
N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide 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 N-[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]-4-[4-[[4-[[1-[4-[[(1R)-6-chloro-4-cyano-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]sulfonylpiperidin-4-yl]amino]-4-oxobutyl]carbamoylamino]butylcarbamoylamino]butanamide is sourced from PubChem (CID 166967875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).