N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C32H46N4O4S — CID 118284625

IUPACN-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(CN3CC3CCNC(=O)CCCCCN3C(=O)C=CC3=O)c(O)ccc12
InChIInChI=1S/C32H46N4O4S/c1-31(2,3)18-23-22-11-12-25(37)24(29(22)34-30(23)41-32(4,5)6)20-35-19-21(35)15-16-33-26(38)10-8-7-9-17-36-27(39)13-14-28(36)40/h11-14,21,34,37H,7-10,15-20H2,1-6H3,(H,33,38)
InChIKeyOJGCMOWYCRHNEO-UHFFFAOYSA-N
MW582.81 g/mol
LogP5.53
Rot. Bonds13

About N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 118284625) has the molecular formula C32H46N4O4S and a molecular weight of 582.81 g/mol. Its IUPAC name is N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID118284625
Molecular FormulaC32H46N4O4S
Molecular Weight582.81 g/mol
Exact Mass582.32
IUPAC NameN-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESCC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(CN3CC3CCNC(=O)CCCCCN3C(=O)C=CC3=O)c(O)ccc12
InChIInChI=1S/C32H46N4O4S/c1-31(2,3)18-23-22-11-12-25(37)24(29(22)34-30(23)41-32(4,5)6)20-35-19-21(35)15-16-33-26(38)10-8-7-9-17-36-27(39)13-14-28(36)40/h11-14,21,34,37H,7-10,15-20H2,1-6H3,(H,33,38)
InChIKeyOJGCMOWYCRHNEO-UHFFFAOYSA-N
XLogP5.53
TPSA105.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 118284625) is N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is CC(C)(C)Cc1c(SC(C)(C)C)[nH]c2c(CN3CC3CCNC(=O)CCCCCN3C(=O)C=CC3=O)c(O)ccc12.
What is the InChIKey of N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is OJGCMOWYCRHNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N4O4S/c1-31(2,3)18-23-22-11-12-25(37)24(29(22)34-30(23)41-32(4,5)6)20-35-19-21(35)15-16-33-26(38)10-8-7-9-17-36-27(39)13-14-28(36)40/h11-14,21,34,37H,7-10,15-20H2,1-6H3,(H,33,38).
What are the key properties of N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 582.81 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[[2-tert-butylsulfanyl-3-(2,2-dimethylpropyl)-6-hydroxy-1H-indol-7-yl]methyl]aziridin-2-yl]ethyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 118284625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).