3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane

C56H90I5InN4O8 — CID 162094119

IUPAC3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane
SMILESCC(I)(I)I.CC([InH2])(I)I.C[C@H](C(=O)N1CC2C([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.C[C@H](C(=O)N1CC2C([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C)C1CCCCC1
InChIInChI=1S/C26H42N2O4.C26H40N2O4.C2H3I3.C2H3I2.In.2H/c2*1-15(17-10-5-4-6-11-17)25(32)28-14-19-21(26(19,2)3)22(28)20(29)13-18(23(30)24(27)31)12-16-8-7-9-16;1-2(3,4)5;1-2(3)4;;;/h15-19,21-23,30H,4-14H2,1-3H3,(H2,27,31);15-19,21-22H,4-14H2,1-3H3,(H2,27,31);1H3;1H3;;;/t15-,18?,19?,21?,22+,23?;15-,18?,19?,21?,22+;;;;;/m00...../s1
InChIKeyZDZYRGIYKQCYMJ-FOURBBMPSA-N
MW1696.69 g/mol
LogP10.93
Rot. Bonds18

About 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane

3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane (PubChem CID 162094119) has the molecular formula C56H90I5InN4O8 and a molecular weight of 1696.69 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane
PubChem CID162094119
Molecular FormulaC56H90I5InN4O8
Molecular Weight1696.69 g/mol
Exact Mass1696.10
IUPAC Name3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane
SMILESCC(I)(I)I.CC([InH2])(I)I.C[C@H](C(=O)N1CC2C([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.C[C@H](C(=O)N1CC2C([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C)C1CCCCC1
InChIInChI=1S/C26H42N2O4.C26H40N2O4.C2H3I3.C2H3I2.In.2H/c2*1-15(17-10-5-4-6-11-17)25(32)28-14-19-21(26(19,2)3)22(28)20(29)13-18(23(30)24(27)31)12-16-8-7-9-16;1-2(3,4)5;1-2(3)4;;;/h15-19,21-23,30H,4-14H2,1-3H3,(H2,27,31);15-19,21-22H,4-14H2,1-3H3,(H2,27,31);1H3;1H3;;;/t15-,18?,19?,21?,22+,23?;15-,18?,19?,21?,22+;;;;;/m00...../s1
InChIKeyZDZYRGIYKQCYMJ-FOURBBMPSA-N
XLogP10.93
TPSA198.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001696.69
LogP ≤ 510.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane with MolForge

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Related Compounds

3-(cyclobutylmethyl)-5-[(1R,2S,5S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 161085960
(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 158756365
5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 58262974
3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 158228563
5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 158376744
(3S)-5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;(3R)-1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158756364
5-[(1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 58262650
tert-butyl N-[(2S)-1-[(1R,2S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 161463135
(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 58132347
1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158860601
methyl 3-(cyclopropylmethyl)-5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-2,3,3-trimethylbutanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanoate
CID 58262678
5-[(1S,2S,5R)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 157399293

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane?
The IUPAC name of 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane (CID 162094119) is 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane.
What is the SMILES notation for 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane?
The canonical SMILES for 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane is CC(I)(I)I.CC([InH2])(I)I.C[C@H](C(=O)N1CC2C([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1.C[C@H](C(=O)N1CC2C([C@H]1C(=O)CC(CC1CCC1)C(O)C(N)=O)C2(C)C)C1CCCCC1.
What is the InChIKey of 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane?
The InChIKey is ZDZYRGIYKQCYMJ-FOURBBMPSA-N. The full InChI is InChI=1S/C26H42N2O4.C26H40N2O4.C2H3I3.C2H3I2.In.2H/c2*1-15(17-10-5-4-6-11-17)25(32)28-14-19-21(26(19,2)3)22(28)20(29)13-18(23(30)24(27)31)12-16-8-7-9-16;1-2(3,4)5;1-2(3)4;;;/h15-19,21-23,30H,4-14H2,1-3H3,(H2,27,31);15-19,21-22H,4-14H2,1-3H3,(H2,27,31);1H3;1H3;;;/t15-,18?,19?,21?,22+,23?;15-,18?,19?,21?,22+;;;;;/m00...../s1.
What are the key properties of 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane?
3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane has a molecular weight of 1696.69 g/mol, XLogP of 10.93, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2,5-dioxopentanamide;3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide;1,1-diiodoethylindigane;1,1,1-triiodoethane is sourced from PubChem (CID 162094119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).