N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane

C80H139IN4O14S2 — CID 159527648

IUPACN-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane
SMILESCCC(C)I.CN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(=O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.CN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1
InChIInChI=1S/C38H66N2O7S.C38H64N2O7S.C4H9I/c2*1-35(2,3)22-26(41)21-27(36(4,5)6)34(45)40-23-28-31(38(28,10)11)32(40)30(43)20-25(19-24-15-13-16-24)33(44)29(42)17-14-18-48(46,47)39(12)37(7,8)9;1-3-4(2)5/h24-25,27-28,31-33,44H,13-23H2,1-12H3;24-25,27-28,31-32H,13-23H2,1-12H3;4H,3H2,1-2H3/t25?,27-,28?,31?,32-,33?;25?,27-,28?,31?,32-;/m11./s1
InChIKeyMCOWINBZEGDBKO-KBNXKBGXSA-N
MW1572.04 g/mol
LogP14.55
Rot. Bonds33

About N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane

N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane (PubChem CID 159527648) has the molecular formula C80H139IN4O14S2 and a molecular weight of 1572.04 g/mol. Its IUPAC name is N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane.

Molecular Properties

Compound NameN-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane
PubChem CID159527648
Molecular FormulaC80H139IN4O14S2
Molecular Weight1572.04 g/mol
Exact Mass1570.88
IUPAC NameN-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane
SMILESCCC(C)I.CN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(=O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.CN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1
InChIInChI=1S/C38H66N2O7S.C38H64N2O7S.C4H9I/c2*1-35(2,3)22-26(41)21-27(36(4,5)6)34(45)40-23-28-31(38(28,10)11)32(40)30(43)20-25(19-24-15-13-16-24)33(44)29(42)17-14-18-48(46,47)39(12)37(7,8)9;1-3-4(2)5/h24-25,27-28,31-33,44H,13-23H2,1-12H3;24-25,27-28,31-32H,13-23H2,1-12H3;4H,3H2,1-2H3/t25?,27-,28?,31?,32-,33?;25?,27-,28?,31?,32-;/m11./s1
InChIKeyMCOWINBZEGDBKO-KBNXKBGXSA-N
XLogP14.55
TPSA255.10 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms101
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.04
LogP ≤ 514.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane?
The IUPAC name of N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane (CID 159527648) is N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane.
What is the SMILES notation for N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane?
The canonical SMILES for N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane is CCC(C)I.CN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(=O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.CN(C(C)(C)C)S(=O)(=O)CCCC(=O)C(O)C(CC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C)CC1CCC1.
What is the InChIKey of N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane?
The InChIKey is MCOWINBZEGDBKO-KBNXKBGXSA-N. The full InChI is InChI=1S/C38H66N2O7S.C38H64N2O7S.C4H9I/c2*1-35(2,3)22-26(41)21-27(36(4,5)6)34(45)40-23-28-31(38(28,10)11)32(40)30(43)20-25(19-24-15-13-16-24)33(44)29(42)17-14-18-48(46,47)39(12)37(7,8)9;1-3-4(2)5/h24-25,27-28,31-33,44H,13-23H2,1-12H3;24-25,27-28,31-32H,13-23H2,1-12H3;4H,3H2,1-2H3/t25?,27-,28?,31?,32-,33?;25?,27-,28?,31?,32-;/m11./s1.
What are the key properties of N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane?
N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane has a molecular weight of 1572.04 g/mol, XLogP of 14.55, 33 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-N-methyl-4,8-dioxooctane-1-sulfonamide;N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide;2-iodobutane is sourced from PubChem (CID 159527648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).